------------------------------------------------------------
          Invoking FHI-aims ...

          When using FHI-aims, please cite the following reference:

            Volker Blum, Ralf Gehrke, Felix Hanke, Paula Havu,
            Ville Havu, Xinguo Ren, Karsten Reuter, and Matthias Scheffler,
            'Ab Initio Molecular Simulations with Numeric Atom-Centered Orbitals',
            Computer Physics Communications 180, 2175-2196 (2009)

          In addition, many other developments in FHI-aims are likely important for
          your particular application. A partial list of references is given at the end of
          this file. Thank you for giving credit to the authors of these developments.

          For any questions about FHI-aims, please visit our slack channel at

            https://fhi-aims.slack.com

          and our main development and support site at

            https://aims-git.rz-berlin.mpg.de .

          The latter site, in particular, has a wiki to collect information, as well
          as an issue tracker to log discussions, suggest improvements, and report issues
          or bugs. https://aims-git.rz-berlin.mpg.de is also the main development site
          of the project and all new and updated code versions can be obtained there.
          Please send an email to aims-coordinators@fhi-berlin.mpg.de and we will add
          you to these sites. They are for you and everyone is welcome there.

------------------------------------------------------------



  Date     :  20220214, Time     :  214554.759
  Time zero on CPU 1             :   0.383104000000000E+00  s.
  Internal wall clock time zero  :           414107154.759  s.

  FHI-aims created a unique identifier for this run for later identification
  aims_uuid : 53FAAC0A-331E-4ECF-A869-622E7AE2876F

  Build configuration of the current instance of FHI-aims
  -------------------------------------------------------
  FHI-aims version      : 220115
  Commit number         : 912d67166
  CMake host system     : Linux-5.4.0-96-generic
  CMake version         : 3.16.3
  Fortran compiler      : /opt/intel/oneapi/mpi/2021.5.0/bin/mpiifort (Intel) version 20.2.5.20211109
  Fortran compiler flags: -O3 -ip -fp-model precise
  C compiler            : /opt/intel/oneapi/compiler/2022.0.1/linux/bin/intel64/icc (Intel) version 20.2.5.20211109
  C compiler flags      : -O3 -ip -fp-model precise -std=gnu99
  ELPA2 kernel          : AVX2
  Using MPI
  Using ScaLAPACK
  Using LibXC
  Using i-PI
  Using RLSY
  Linking against: /opt/intel/oneapi/mkl/2022.0.1/lib/intel64/libmkl_intel_lp64.so
                   /opt/intel/oneapi/mkl/2022.0.1/lib/intel64/libmkl_sequential.so
                   /opt/intel/oneapi/mkl/2022.0.1/lib/intel64/libmkl_core.so
                   /opt/intel/oneapi/mkl/2022.0.1/lib/intel64/libmkl_blacs_intelmpi_lp64.so
                   /opt/intel/oneapi/mkl/2022.0.1/lib/intel64/libmkl_scalapack_lp64.so

  Using       16 parallel tasks.
  Task        0 on host c21000127-lnx reporting.
  Task        1 on host c21000127-lnx reporting.
  Task        2 on host c21000127-lnx reporting.
  Task        3 on host c21000127-lnx reporting.
  Task        4 on host c21000127-lnx reporting.
  Task        5 on host c21000127-lnx reporting.
  Task        6 on host c21000127-lnx reporting.
  Task        7 on host c21000127-lnx reporting.
  Task        8 on host c21000127-lnx reporting.
  Task        9 on host c21000127-lnx reporting.
  Task       10 on host c21000127-lnx reporting.
  Task       11 on host c21000127-lnx reporting.
  Task       12 on host c21000127-lnx reporting.
  Task       13 on host c21000127-lnx reporting.
  Task       14 on host c21000127-lnx reporting.
  Task       15 on host c21000127-lnx reporting.

  Performing system and environment tests:
  *** Environment variable OMP_NUM_THREADS is not set
  *** For performance reasons you might want to set it to 1
  | Checking for ScaLAPACK...
  | Testing pdtran()...
  | All pdtran() tests passed.

  Obtaining array dimensions for all initial allocations:
  
  -----------------------------------------------------------------------
  Parsing control.in (first pass over file, find array dimensions only).
  The contents of control.in will be repeated verbatim below
  unless switched off by setting 'verbatim_writeout .false.' .
  in the first line of control.in .
  -----------------------------------------------------------------------
  
  xc               pbesol
  charge           0.
  spin             none
  occupation_type  gaussian 0.1
  relativistic atomic_zora scalar
  k_grid                12 12 12
  sc_accuracy_rho       1E-6
  sc_accuracy_forces    1E-4
  relax_geometry trm    5E-3
  relax_unit_cell       full
  ################################################################################
  #
  #  FHI-aims code project
  #  Volker Blum, Fritz Haber Institute Berlin, 2009
  #
  #  Suggested "tight" defaults for Ba atom (to be pasted into control.in file)
  #
  #  The onset of the cutoff pot'l WAS set to 8 A by default, because the neutral
  #  Ba atom is a large atom. However, this is very expensive. The radius should be
  #  much smaller in real-world situations, where Ba will be ionic. Please check
  #  and reduce the cutoff radius explicitly.
  #
  #  2015/11/12 : f and g functions from tier2 added to default basis set choice.
  #               These functions make a difference in the "delta test".
  #               Reduced the default cutoff radius to 6AA. The free-atom 6s function
  #               requires more. However, 6AA is already VERY expensive for
  #               any production calculations. In fact, revisit this choice for
  #               ionic systems to see if a smaller cutoff radius will do.
  #
  ################################################################################
    species          Ba
  #     global species definitions
      nucleus        56
      mass           137.327
  #
      l_hartree      6
  #
      cut_pot        6.0  2.0  1.0
      basis_dep_cutoff    1e-4
  #
      radial_base    65  7.0
      radial_multiplier  2
      angular_grids specified
        division   0.6752  110
        division   0.9746  194
        division   1.2241  302
        division   1.3850  434
  #      division   1.4734  590
  #      division   1.6010  770
  #      division   4.8366  974
  #      outer_grid  974
        outer_grid  434
  ################################################################################
  #
  #  Definition of "minimal" basis
  #
  ################################################################################
  #     valence basis states
      valence      6  s   2.
      valence      5  p   6.
      valence      4  d  10.
  #     ion occupancy
      ion_occ      6  s   1.
      ion_occ      5  p   6.
      ion_occ      4  d  10.
  ################################################################################
  #
  #  Suggested additional basis functions. For production calculations,
  #  uncomment them one after another (the most important basis functions are
  #  listed first).
  #
  #  Constructed for dimers: 2.65, 3.00, 3.50, 4.40, 5.50 Ang
  #
  ################################################################################
  #  "First tier" - improvements: -1277.43 meV to -9.16 meV
       ionic 5 d auto
       ionic 4 f auto
       hydro 3 p 2.7
       hydro 4 s 3.3
  #  "Second tier" - improvements: -64.04 (!) meV to -0.25 meV
       hydro 4 f 5.8
       hydro 5 g 7.4
  #     hydro 4 d 4.5
  #     hydro 6 h 11.2
  #     hydro 5 p 6.6
  #     hydro 2 s 3.2
  #  "Third tier" - max. impr. -1.16 meV, min. impr. -0.08 meV
  #     hydro 5 f 7.4
  #     hydro 5 g 10.8
  #     hydro 4 d 2.3
  #     hydro 4 p 3.7
  #     hydro 5 s 4.0
  #  Further functions - impr. -0.35 meV and below
  #     hydro 5 d 3.5
  #     hydro 6 d 0.4
  #     hydro 2 p 2.5
  #     hydro 5 f 12
  #     hydro 6 d 8.8
  ################################################################################
  #
  #  FHI-aims code project
  #  Volker Blum, Fritz Haber Institute Berlin, 2009
  #
  #  Suggested "tight" defaults for Zr atom (to be pasted into control.in file)
  #
  ################################################################################
    species          Zr
  #     global species definitions
      nucleus        40
      mass           91.224
  #
      l_hartree      6
  #
      cut_pot        4.0  2.0  1.0
      basis_dep_cutoff    1e-4
  #
      radial_base    58  7.0
      radial_multiplier  2
      angular_grids specified
        division   0.3653   50
        division   0.8035  110
        division   1.2273  194
        division   1.4586  302
        division   1.6764  434
  #      division   1.9671  590
  #      division   2.1961  770
  #      division   2.3240  974
  #      division   3.4772 1202
  #      outer_grid  974
        outer_grid  434
  ################################################################################
  #
  #  Definition of "minimal" basis
  #
  ################################################################################
  #     valence basis states
      valence      5  s   2.
      valence      4  p   6.
      valence      4  d   2.
  #     ion occupancy
      ion_occ      5  s   1.
      ion_occ      4  p   6.
      ion_occ      4  d   1.
  ################################################################################
  #
  #  Suggested additional basis functions. For production calculations,
  #  uncomment them one after another (the most important basis functions are
  #  listed first).
  #
  #  Constructed for dimers: 1.9, 2.25, 3.00, 4.00 Ang
  #
  ################################################################################
  #  "First tier" - improvements: -605.96 meV to -18.06 meV
       hydro 4 f 7.2
       ionic 4 d auto
       ionic 5 p auto
       hydro 5 g 10.4
       ionic 5 s auto
  #  "Second tier" - improvements: -32.47 meV to -1.41 meV
  #     hydro 4 f 10.4
  #     hydro 6 h 14.8
  #     hydro 4 d 6.2
  #     hydro 4 p 4.4
  #     hydro 4 f 20
  #     hydro 5 s 6
  #  "Third tier" - improvements: -1.99 meV and lower.
  #     hydro 4 f 5.8
  #     hydro 5 g 10.8
  #     hydro 2 p 1
  #     hydro 3 d 8
  #     hydro 6 h 14.4
  #     hydro 1 s 0.9
  #  Further functions (approx -0.40 meV and below possible)
  ################################################################################
  #
  #  FHI-aims code project
  #  Volker Blum, Fritz Haber Institute Berlin, 2009
  #
  #  Suggested "tight" defaults for S atom (to be pasted into control.in file)
  #
  #  Revised Jan 04, 2011, following tests (SiC) done by Lydia Nemec:
  #     d and g functions of tier 2 now enabled by default.
  #
  ################################################################################
    species        S
  #     global species definitions
      nucleus             16
      mass                32.065
  #
      l_hartree           6
  #
      cut_pot             4.0          2.0  1.0
      basis_dep_cutoff    1e-4
  #
      radial_base         44 7.0
      radial_multiplier   2
      angular_grids       specified
        division   0.4665  110
        division   0.5810  194
        division   0.7139  302
        division   0.8274  434
  #      division   0.9105  590
  #      division   1.0975  770
  #      division   1.2028  974
  #      outer_grid  974
        outer_grid  434
  ################################################################################
  #
  #  Definition of "minimal" basis
  #
  ################################################################################
  #     valence basis states
      valence      3  s   2.
      valence      3  p   4.
  #     ion occupancy
      ion_occ      3  s   1.
      ion_occ      3  p   3.
  ################################################################################
  #
  #  Suggested additional basis functions. For production calculations,
  #  uncomment them one after another (the most important basis functions are
  #  listed first).
  #
  #  Constructed for dimers: 1.6 A, 1.9 A, 2.5 A, 3.25 A, 4.0 A
  #
  ################################################################################
  #  "First tier" - improvements: -652.81 meV to -45.53 meV
       ionic 3 d auto
       hydro 2 p 1.8
       hydro 4 f 7
       ionic 3 s auto
  #  "Second tier" - improvements: -30.20 meV to -1.74 meV
       hydro 4 d 6.2
       hydro 5 g 10.8
  #     hydro 4 p 4.9
  #     hydro 5 f 10
  #     hydro 1 s 0.8
  #  "Third tier" - improvements: -1.04 meV to -0.20 meV
  #     hydro 3 d 3.9
  #     hydro 3 d 2.7
  #     hydro 5 g 12
  #     hydro 4 p 10.4
  #     hydro 5 f 12.4
  #     hydro 2 s 1.9
  #  "Fourth tier" - improvements: -0.35 meV to -0.06 meV
  #     hydro 4 d 10.4
  #     hydro 4 p 7.2
  #     hydro 4 d 10
  #     hydro 5 g 19.2
  #     hydro 4 s 12
  
  ################################################################################
  #
  # For methods that use the localized form of the "resolution of identity" for
  # the two-electron Coulomb operator (RI_method LVL), particularly Hartree-Fock and
  # hybrid density functional calculations, the highest accuracy can be obtained by
  # uncommenting the line beginning with "for_aux"  below, thus adding an extra g radial
  # function to the construction of the product basis set for the expansion.
  # See Ref. New J. Phys. 17, 093020 (2015) for more information, particularly Figs. 1 and 6.
  #
  ################################################################################
  #
  # for_aux hydro 5 g 6.0
  
  -----------------------------------------------------------------------
  Completed first pass over input file control.in .
  -----------------------------------------------------------------------
  
  
  -----------------------------------------------------------------------
  Parsing geometry.in (first pass over file, find array dimensions only).
  The contents of geometry.in will be repeated verbatim below
  unless switched off by setting 'verbatim_writeout .false.' .
  in the first line of geometry.in .
  -----------------------------------------------------------------------
  
  lattice_vector      0.0       3.16     3.16
  lattice_vector      3.16      0.0      3.16
  lattice_vector      3.16      3.16     0.0
  atom_frac       0.0 0.0 0.0  Ba
  atom_frac       0.5 0.5 0.5  S
  symmetry_n_params 1 1 0
  symmetry_params a
  symmetry_lv 0.0, a*0.5, a*0.5
  symmetry_lv a*0.5, 0.0, a*0.5
  symmetry_lv a*0.5, a*0.5, 0.0
  symmetry_frac  0.0, 0.0, 0.0
  symmetry_frac  0.5, 0.5, 0.5
  
  -----------------------------------------------------------------------
  Completed first pass over input file geometry.in .
  -----------------------------------------------------------------------
  

  Basic array size parameters:
  | Number of species                 :        3
  | Number of atoms                   :        2
  | Number of lattice vectors         :        3
  | Max. basis fn. angular momentum   :        4
  | Max. atomic/ionic basis occupied n:        6
  | Max. number of basis fn. types    :        3
  | Max. radial fns per species/type  :       12
  | Max. logarithmic grid size        :     1460
  | Max. radial integration grid size :      131
  | Max. angular integration grid size:      434
  | Max. angular grid division number :        8
  | Radial grid for Hartree potential :     1460
  | Number of spin channels           :        1

------------------------------------------------------------
          Reading file control.in.
------------------------------------------------------------
  XC: Using PBEsol gradient-corrected functionals.
  Charge =   0.000000E+00: Neutral system requested explicitly.
  Spin treatment: No spin polarisation.
  Occupation type: Gaussian broadening, width =   0.100000E+00 eV.
  Scalar relativistic treatment of kinetic energy: on-site free-atom approximation to ZORA.
  Found k-point grid:        12        12        12
  Convergence accuracy of self-consistent charge density:  0.1000E-05
  Convergence accuracy of forces:  0.1000E-03
  Geometry relaxation: Modified BFGS - TRM (trust radius method) for lattice optimization.
  Convergence accuracy for geometry relaxation: Maximum force <   0.500000E-02 eV/A.
 
  Reading configuration options for species Ba                  .
  | Found nuclear charge :  56.0000
  | Found atomic mass :    137.327000000000      amu
  | Found l_max for Hartree potential  :   6
  | Found cutoff potl. onset [A], width [A], scale factor :    6.00000    2.00000    1.00000
  | Threshold for basis-dependent cutoff potential is   0.100000E-03
  | Found data for basic radial integration grid :    65 points, outermost radius =    7.000 A
  | Found multiplier for basic radial grid :   2
  | Found angular grid specification: user-specified.
  | Specified grid contains     5 separate shells.
  | Check grid settings after all constraints further below.
  | Found free-atom valence shell :  6 s   2.000
  | Found free-atom valence shell :  5 p   6.000
  | Found free-atom valence shell :  4 d  10.000
  | Found free-ion valence shell :  6 s   1.000
  | Found free-ion valence shell :  5 p   6.000
  | Found free-ion valence shell :  4 d  10.000
  | Found ionic basis function :  5 d , default cutoff radius.
  | Found ionic basis function :  4 f , default cutoff radius.
  | Found hydrogenic basis function :  3 p   2.700
  | Found hydrogenic basis function :  4 s   3.300
  | Found hydrogenic basis function :  4 f   5.800
  | Found hydrogenic basis function :  5 g   7.400
  Species Ba                  : Missing cutoff potential type.
  Defaulting to exp(1/x)/(1-x)^2 type cutoff potential.
  Species Ba: No 'logarithmic' tag. Using default grid for free atom:
  | Default logarithmic grid data [bohr] : 0.1000E-03 0.1000E+03 0.1012E+01
  | Will include ionic basis functions of  1.0-fold positive Ba                   ion.
  Species Ba: On-site basis accuracy parameter (for Gram-Schmidt orthonormalisation) not specified.
  Using default value basis_acc =  0.1000000E-03.
  Species Ba                  : Using default innermost maximum threshold i_radial=  2 for radial functions.
  Species Ba                  : Default cutoff onset for free atom density etc. : 0.60000000E+01 AA.
  Species Ba                  : Basic radial grid will be enhanced according to radial_multiplier =   2, to contain   131 grid points.
 
  Reading configuration options for species Zr                  .
  | Found nuclear charge :  40.0000
  | Found atomic mass :    91.2240000000000      amu
  | Found l_max for Hartree potential  :   6
  | Found cutoff potl. onset [A], width [A], scale factor :    4.00000    2.00000    1.00000
  | Threshold for basis-dependent cutoff potential is   0.100000E-03
  | Found data for basic radial integration grid :    58 points, outermost radius =    7.000 A
  | Found multiplier for basic radial grid :   2
  | Found angular grid specification: user-specified.
  | Specified grid contains     6 separate shells.
  | Check grid settings after all constraints further below.
  | Found free-atom valence shell :  5 s   2.000
  | Found free-atom valence shell :  4 p   6.000
  | Found free-atom valence shell :  4 d   2.000
  | Found free-ion valence shell :  5 s   1.000
  | Found free-ion valence shell :  4 p   6.000
  | Found free-ion valence shell :  4 d   1.000
  | Found hydrogenic basis function :  4 f   7.200
  | Found ionic basis function :  4 d , default cutoff radius.
  | Found ionic basis function :  5 p , default cutoff radius.
  | Found hydrogenic basis function :  5 g  10.400
  | Found ionic basis function :  5 s , default cutoff radius.
  Species Zr                  : Missing cutoff potential type.
  Defaulting to exp(1/x)/(1-x)^2 type cutoff potential.
  Species Zr: No 'logarithmic' tag. Using default grid for free atom:
  | Default logarithmic grid data [bohr] : 0.1000E-03 0.1000E+03 0.1012E+01
  | Will include ionic basis functions of  2.0-fold positive Zr                   ion.
  Species Zr: On-site basis accuracy parameter (for Gram-Schmidt orthonormalisation) not specified.
  Using default value basis_acc =  0.1000000E-03.
  Species Zr                  : Using default innermost maximum threshold i_radial=  2 for radial functions.
  Species Zr                  : Default cutoff onset for free atom density etc. : 0.40000000E+01 AA.
  Species Zr                  : Basic radial grid will be enhanced according to radial_multiplier =   2, to contain   117 grid points.
 
  Reading configuration options for species S                   .
  | Found nuclear charge :  16.0000
  | Found atomic mass :    32.0650000000000      amu
  | Found l_max for Hartree potential  :   6
  | Found cutoff potl. onset [A], width [A], scale factor :    4.00000    2.00000    1.00000
  | Threshold for basis-dependent cutoff potential is   0.100000E-03
  | Found data for basic radial integration grid :    44 points, outermost radius =    7.000 A
  | Found multiplier for basic radial grid :   2
  | Found angular grid specification: user-specified.
  | Specified grid contains     5 separate shells.
  | Check grid settings after all constraints further below.
  | Found free-atom valence shell :  3 s   2.000
  | Found free-atom valence shell :  3 p   4.000
  | Found free-ion valence shell :  3 s   1.000
  | Found free-ion valence shell :  3 p   3.000
  | Found ionic basis function :  3 d , default cutoff radius.
  | Found hydrogenic basis function :  2 p   1.800
  | Found hydrogenic basis function :  4 f   7.000
  | Found ionic basis function :  3 s , default cutoff radius.
  | Found hydrogenic basis function :  4 d   6.200
  | Found hydrogenic basis function :  5 g  10.800
  Species S                   : Missing cutoff potential type.
  Defaulting to exp(1/x)/(1-x)^2 type cutoff potential.
  Species S : No 'logarithmic' tag. Using default grid for free atom:
  | Default logarithmic grid data [bohr] : 0.1000E-03 0.1000E+03 0.1012E+01
  | Will include ionic basis functions of  2.0-fold positive S                    ion.
  Species S : On-site basis accuracy parameter (for Gram-Schmidt orthonormalisation) not specified.
  Using default value basis_acc =  0.1000000E-03.
  Species S                   : Using default innermost maximum threshold i_radial=  2 for radial functions.
  Species S                   : Default cutoff onset for free atom density etc. : 0.40000000E+01 AA.
  Species S                   : Basic radial grid will be enhanced according to radial_multiplier =   2, to contain    89 grid points.
 
  Finished reading input file 'control.in'.
 
------------------------------------------------------------


------------------------------------------------------------
          Reading geometry description geometry.in.
------------------------------------------------------------
  | The smallest distance between any two atoms is         3.16000000 AA.
  | The first atom of this pair is atom number                      2 .
  | The second atom of this pair is atom number                     1 .
  | Wigner-Seitz cell of the first atom image           0     0     1 .
  | (The Wigner-Seitz cell of the second atom is 0 0 0  by definition.)

  Symmetry information by spglib:
  | Precision set to  0.1E-04
  | Number of Operations  : 48
  | Space group           : 225
  | International         : Fm-3m 5
  | Schoenflies           : Oh^5
  Input structure read successfully.
  The structure contains        2 atoms,  and a total of         72.000 electrons.

  Input geometry:
  | Unit cell:
  |        0.00000000        3.16000000        3.16000000
  |        3.16000000        0.00000000        3.16000000
  |        3.16000000        3.16000000        0.00000000
  | Atomic structure:
  |       Atom                x [A]            y [A]            z [A]
  |    1: Species Ba            0.00000000        0.00000000        0.00000000
  |    2: Species S             3.16000000        3.16000000        3.16000000

  Lattice parameters for 3D lattice (in Angstroms) :     4.468915    4.468915    4.468915
  Angle(s) between unit vectors (in degrees)       :    60.000000   60.000000   60.000000


  Quantities derived from the lattice vectors:
  | Reciprocal lattice vector 1: -0.994175  0.994175  0.994175
  | Reciprocal lattice vector 2:  0.994175 -0.994175  0.994175
  | Reciprocal lattice vector 3:  0.994175  0.994175 -0.994175
  | Unit cell volume                               :   0.631090E+02  A^3

  Fractional coordinates:
                         L1                L2                L3
       atom_frac         0.00000000        0.00000000        0.00000000  Ba
       atom_frac         0.50000000        0.50000000        0.50000000  S

 
  Finished reading input file 'control.in'.
 

------------------------------------------------------------
          Reading geometry description geometry.in.
------------------------------------------------------------
 
  Consistency checks for stacksize environment parameter are next.
 
  | Maximum stacksize for task 0: unlimited
  | Maximum stacksize for task 1: unlimited
  | Maximum stacksize for task 2: unlimited
  | Maximum stacksize for task 3: unlimited
  | Maximum stacksize for task 4: unlimited
  | Maximum stacksize for task 5: unlimited
  | Maximum stacksize for task 6: unlimited
  | Maximum stacksize for task 7: unlimited
  | Maximum stacksize for task 8: unlimited
  | Maximum stacksize for task 9: unlimited
  | Maximum stacksize for task 10: unlimited
  | Maximum stacksize for task 11: unlimited
  | Maximum stacksize for task 12: unlimited
  | Maximum stacksize for task 13: unlimited
  | Maximum stacksize for task 14: unlimited
  | Maximum stacksize for task 15: unlimited
  | Current stacksize for task 0: unlimited
  | Current stacksize for task 1: unlimited
  | Current stacksize for task 2: unlimited
  | Current stacksize for task 3: unlimited
  | Current stacksize for task 4: unlimited
  | Current stacksize for task 5: unlimited
  | Current stacksize for task 6: unlimited
  | Current stacksize for task 7: unlimited
  | Current stacksize for task 8: unlimited
  | Current stacksize for task 9: unlimited
  | Current stacksize for task 10: unlimited
  | Current stacksize for task 11: unlimited
  | Current stacksize for task 12: unlimited
  | Current stacksize for task 13: unlimited
  | Current stacksize for task 14: unlimited
  | Current stacksize for task 15: unlimited
 
  Consistency checks for the contents of control.in are next.
 
  MPI_IN_PLACE appears to work with this MPI implementation.
  | Keeping use_mpi_in_place .true. (see manual).
  Target number of points in a grid batch is not set. Defaulting to  100
  Method for grid partitioning is not set. Defaulting to parallel hash+maxmin partitioning.
  Batch size limit is not set. Defaulting to    200
  By default, will store active basis functions for each batch.
  If in need of memory, prune_basis_once .false. can be used to disable this option.
  communication_type for Hartree potential was not specified.
  Defaulting to calc_hartree .
  Defaulting to Pulay charge density mixer.
  Pulay mixer: Number of relevant iterations not set.
  Defaulting to    8 iterations.
  Pulay mixer: Number of initial linear mixing iterations not set.
  Defaulting to    0 iterations.
  Work space size for distributed Hartree potential not set.
  Defaulting to   0.200000E+03 MB.
  Mixing parameter for charge density mixing has not been set.
  Using default: charge_mix_param =     0.0500.
  The mixing parameter will be adjusted in iteration number     2 of the first full s.c.f. cycle only.
  Algorithm-dependent basis array size parameters:
  | n_max_pulay                         :        8
  Maximum number of self-consistency iterations not provided.
  Presetting  1000 iterations.
  Presetting      1001 iterations before the initial mixing cycle
  is restarted anyway using the sc_init_iter criterion / keyword.
  Presetting a factor      1.000 between actual scf density residual
  and density convergence criterion sc_accuracy_rho below which sc_init_iter
  takes no effect.
  No maximum number of relaxation steps, defaulting to     1000
  Default initial Hessian is Lindh matrix (thres = 15.00) plus  0.200000E+01 eV/A^2 times unity.
  No maximum energy tolerance for TRM/BFGS moves, defaulting to   0.100000E-02
  Maximum energy tolerance by which TRM/BFGS trajectory may increase over multiple steps:   0.300000E-02
  No harmonic length scale. Defaulting to   0.250000E-01 A.
  No trust radius initializer. Defaulting to   0.200000E+00 A.
  Unit cell relaxation: Unit cell will be relaxed fully.
  Unit cell relaxation: Analytical stress will be used.
  Analytical stress will be computed.
  Analytical stress calculation: Only the upper triangle is calculated.
                                 Final output is symmetrized.
  Analytical stress calculation: scf convergence accuracy of stress not set.
                                 Analytical stress self-consistency will not be checked explicitly.
                                 Be sure to set other criteria like sc_accuracy_rho tight enough.
  Forces evaluation will include force correction term due to incomplete self-consistency (default).
  Handling of forces: Unphysical translation and rotation will be removed from forces.
  No accuracy limit for integral partition fn. given. Defaulting to  0.1000E-14.
  No threshold value for u(r) in integrations given. Defaulting to  0.1000E-05.
  No accuracy for occupation numbers given. Defaulting to  0.1000E-12.
  No threshold value for occupation numbers given. Defaulting to  0.0000E+00.
  No accuracy for fermi level given. Defaulting to  0.1000E-19.
  Maximum # of iterations to find E_F not set. Defaulting to  200.
  Preferred method for the eigenvalue solver ('KS_method') not specified in 'control.in'.
  Defaulting to serial version, LAPACK (via ELSI), since more k-points than CPUs available.
  Will not use alltoall communication since running on < 1024 CPUs.
  Threshold for basis singularities not set.
  Default threshold for basis singularities:  0.1000E-04
  partition_type (choice of integration weights) for integrals was not specified.
  | Using a version of the partition function of Stratmann and coworkers ('stratmann_sparse').
  | At each grid point, the set of atoms used to build the partition table is smoothly restricted to
  | only those atoms whose free-atom density would be non-zero at that grid point.
  Partitioning for Hartree potential was not defined. Using partition_type for integrals.
  | Adjusted default value of keyword multip_moments_threshold to:       0.10000000E-11
  | This value may affect high angular momentum components of the Hartree potential in periodic systems.
  Angular momentum expansion for Kerker preconditioner not set explicitly.
  | Using default value of   0
  No explicit requirement for turning off preconditioner.
  | By default, it will be turned off when the charge convergence reaches
  | sc_accuracy_rho  =   0.100000E-05
  No special mixing parameter while Kerker preconditioner is on.
  Using default: charge_mix_param =     0.0500.
  No q(lm)/r^(l+1) cutoff set for long-range Hartree potential.
  | Using default value of  0.100000E-09 .
  | Verify using the multipole_threshold keyword.
  Defaulting to new monopole extrapolation.
  Density update method: automatic selection selected.
  Using density matrix based charge density update.
  Using density matrix based charge density update.
  Using packed matrix style: index .
  Geometry relaxation: A file "geometry.in.next_step" is written out by default after each step.
  | This file contains the geometry of the current relaxation step as well as
  | the current Hessian matrix needed to restart the relaxation algorithm.
  | If you do not want part or all of this information, use the keywords
  | "write_restart_geometry" or "hessian_to_restart_geometry" to switch the output off.
  Defaulting to use time-reversal symmetry for k-point grid.
  Charge integration errors on the 3D integration grid will be compensated
  by explicit normalization and distribution of residual charges.
  Use the "compensate_multipole_errors" flag to change this behaviour.
  Set 'collect_eigenvectors' to be '.true.' for all serial calculations. This is mandatory.
  Set 'collect_eigenvectors' to be '.true.' for KS_method lapack_fast and serial.
 
  Consistency checks for the contents of geometry.in are next.
 

  Range separation radius for Ewald summation (hartree_convergence_parameter):      4.58127902 bohr.
  Number of empty states per atom not set in control.in - providing a guess from actual geometry.
  | Total number of empty states used during s.c.f. cycle:        9
  If you use a very high smearing, use empty_states (per atom!) in control.in to increase this value.

  Structure-dependent array size parameters: 
  | Maximum number of distinct radial functions  :       44
  | Maximum number of basis functions            :       99
  | Number of Kohn-Sham states (occupied + empty):       45
------------------------------------------------------------

------------------------------------------------------------
          Preparing all fixed parts of the calculation.
------------------------------------------------------------
  Determining machine precision:
    2.225073858507201E-308
  Setting up grids for atomic and cluster calculations.

  Creating wave function, potential, and density for free atoms.

  Species: Ba

  List of occupied orbitals and eigenvalues:
    n    l              occ      energy [Ha]    energy [eV]
    1    0           2.0000     -1428.759176    -38878.5153
    2    0           2.0000      -218.156321     -5936.3355
    3    0           2.0000       -45.759571     -1245.1813
    4    0           2.0000        -8.961354      -243.8508
    5    0           2.0000        -1.235311       -33.6145
    6    0           2.0000        -0.117372        -3.1939
    2    1           6.0000      -195.503522     -5319.9215
    3    1           6.0000       -38.566500     -1049.4479
    4    1           6.0000        -6.648037      -180.9023
    5    1           6.0000        -0.686503       -18.6807
    3    2          10.0000       -28.146810      -765.9137
    4    2          10.0000        -3.294406       -89.6453


  Species: Zr

  List of occupied orbitals and eigenvalues:
    n    l              occ      energy [Ha]    energy [eV]
    1    0           2.0000      -668.722933    -18196.8768
    2    0           2.0000       -91.076987     -2478.3309
    3    0           2.0000       -14.873383      -404.7254
    4    0           2.0000        -1.994212       -54.2653
    5    0           2.0000        -0.156460        -4.2575
    2    1           6.0000       -81.194469     -2209.4139
    3    1           6.0000       -11.667913      -317.5001
    4    1           6.0000        -1.184217       -32.2242
    3    2          10.0000        -6.414313      -174.5423
    4    2           2.0000        -0.125045        -3.4027


  Species: S

  List of occupied orbitals and eigenvalues:
    n    l              occ      energy [Ha]    energy [eV]
    1    0           2.0000       -88.680731     -2413.1255
    2    0           2.0000        -7.781719      -211.7513
    3    0           2.0000        -0.633662       -17.2428
    2    1           6.0000        -5.751976      -156.5192
    3    1           4.0000        -0.257086        -6.9957


  Adding cutoff potential to free-atom effective potential.
  Creating fixed part of basis set: Ionic, confined, hydrogenic.
 
  Ba                   ion:

  List of free ionic orbitals and eigenvalues:
    n    l      energy [Ha]    energy [eV]
    1    0     -1428.980456    -38884.5366
    2    0      -218.370478     -5942.1630
    3    0       -45.972614     -1250.9785
    4    0        -9.173714      -249.6295
    5    0        -1.445296       -39.3285
    6    0        -0.278663        -7.5828
    2    1      -195.717553     -5325.7456
    3    1       -38.779502     -1055.2439
    4    1        -6.860306      -186.6784
    5    1        -0.894905       -24.3516
    3    2       -28.359770      -771.7086
    4    2        -3.506466       -95.4158


  List of ionic basis orbitals and eigenvalues:
    n    l      energy [Ha]    energy [eV]    outer radius [A]
    5    2        -0.260030        -7.0758       7.007670
    4    3        -0.142743        -3.8842       7.093864

 
  Ba                   hydrogenic:
 
  List of hydrogenic basis orbitals: 
    n    l      effective z      eigenvalue [eV]  inner max. [A]     outer max. [A]     outer radius [A]   
    3    1         2.700000       -11.0183           0.585865           2.360755           7.358861
    4    0         3.300000        -9.1387           0.118110           3.896996           7.449375
    4    3         5.800000       -28.6057           1.465516           1.465516           5.905331
    5    4         7.400000       -29.8017           1.782126           1.782126           6.354768
 
 
  Zr                   ion:

  List of free ionic orbitals and eigenvalues:
    n    l      energy [Ha]    energy [eV]
    1    0      -669.421026    -18215.8729
    2    0       -91.769634     -2497.1788
    3    0       -15.560469      -423.4219
    4    0        -2.663352       -72.4735
    5    0        -0.640863       -17.4388
    2    1       -81.886574     -2228.2470
    3    1       -12.354892      -336.1937
    4    1        -1.844122       -50.1811
    3    2        -7.101714      -193.2475
    4    2        -0.726930       -19.7808


  List of ionic basis orbitals and eigenvalues:
    n    l      energy [Ha]    energy [eV]    outer radius [A]
    4    2        -0.726920       -19.7805       5.008334
    5    1        -0.469561       -12.7774       5.455794
    5    0        -0.640774       -17.4363       5.389503

 
  Zr                   hydrogenic:
 
  List of hydrogenic basis orbitals: 
    n    l      effective z      eigenvalue [eV]  inner max. [A]     outer max. [A]     outer radius [A]   
    4    3         7.200000       -44.0822           1.169212           1.169212           5.008334
    5    4        10.400000       -58.8635           1.273673           1.273673           4.887365
 
 
  S                    ion:

  List of free ionic orbitals and eigenvalues:
    n    l      energy [Ha]    energy [eV]
    1    0       -89.703778     -2440.9640
    2    0        -8.775428      -238.7916
    3    0        -1.470343       -40.0101
    2    1        -6.747660      -183.6132
    3    1        -1.048627       -28.5346


  List of ionic basis orbitals and eigenvalues:
    n    l      energy [Ha]    energy [eV]    outer radius [A]
    3    2        -0.495605       -13.4861       5.386362
    3    0        -1.470336       -40.0099       3.967934

 
  S                    hydrogenic:
 
  List of hydrogenic basis orbitals: 
    n    l      effective z      eigenvalue [eV]  inner max. [A]     outer max. [A]     outer radius [A]   
    2    1         1.800000       -11.0118           1.168531           1.168531           5.452614
    4    3         7.000000       -41.6672           1.212182           1.212182           5.066981
    4    2         6.200000       -32.6848           0.582121           1.814567           5.386362
    5    4        10.800000       -63.4785           1.227092           1.227092           4.766538
 
  Creating atomic-like basis functions for current effective potential.

  Species Ba                  :

  List of atomic basis orbitals and eigenvalues:
    n    l      energy [Ha]    energy [eV]    outer radius [A]
    1    0     -1428.759176    -38878.5153       0.181180
    2    0      -218.156321     -5936.3355       0.481781
    3    0       -45.759571     -1245.1813       1.053516
    4    0        -8.961354      -243.8508       2.303735
    5    0        -1.235311       -33.6145       5.905331
    6    0        -0.117372        -3.1939       7.358861
    2    1      -195.503522     -5319.9215       0.493705
    3    1       -38.566500     -1049.4479       1.119920
    4    1        -6.648037      -180.9023       2.603304
    5    1        -0.686503       -18.6807       6.838410
    3    2       -28.146810      -765.9137       1.250174
    4    2        -3.294406       -89.6453       3.490975


  Species Zr                  :

  List of atomic basis orbitals and eigenvalues:
    n    l      energy [Ha]    energy [eV]    outer radius [A]
    1    0      -668.722933    -18196.8768       0.259930
    2    0       -91.076987     -2478.3309       0.725827
    3    0       -14.873383      -404.7254       1.771771
    4    0        -1.994212       -54.2653       4.541709
    5    0        -0.156460        -4.2575       5.455794
    2    1       -81.194469     -2209.4139       0.743792
    3    1       -11.667913      -317.5001       1.930067
    4    1        -1.184217       -32.2242       5.008334
    3    2        -6.414313      -174.5423       2.434714
    4    2        -0.125045        -3.4027       5.389503


  Species S                   :

  List of atomic basis orbitals and eigenvalues:
    n    l      energy [Ha]    energy [eV]    outer radius [A]
    1    0       -88.680731     -2413.1255       0.682391
    2    0        -7.781719      -211.7513       2.289014
    3    0        -0.633662       -17.2428       5.256262
    2    1        -5.751976      -156.5192       2.555240
    3    1        -0.257086        -6.9957       5.386362

  Assembling full basis from fixed parts.
  | Species Ba :   atomic orbital   1 s accepted.
  | Species Ba :   atomic orbital   2 s accepted.
  | Species Ba :   atomic orbital   3 s accepted.
  | Species Ba :   atomic orbital   4 s accepted.
  | Species Ba :   atomic orbital   5 s accepted.
  | Species Ba :   atomic orbital   6 s accepted.
  | Species Ba :    hydro orbital   4 s accepted.
  | Species Ba :   atomic orbital   2 p accepted.
  | Species Ba :   atomic orbital   3 p accepted.
  | Species Ba :   atomic orbital   4 p accepted.
  | Species Ba :   atomic orbital   5 p accepted.
  | Species Ba :    hydro orbital   3 p accepted.
  | Species Ba :   atomic orbital   3 d accepted.
  | Species Ba :   atomic orbital   4 d accepted.
  | Species Ba :    ionic orbital   5 d accepted.
  | Species Ba :    hydro orbital   4 f accepted.
  | Species Ba :    ionic orbital   4 f accepted.
  | Species Ba :    hydro orbital   5 g accepted.
  | Species Zr :   atomic orbital   1 s accepted.
  | Species Zr :   atomic orbital   2 s accepted.
  | Species Zr :   atomic orbital   3 s accepted.
  | Species Zr :   atomic orbital   4 s accepted.
  | Species Zr :    ionic orbital   5 s accepted.
  | Species Zr :   atomic orbital   5 s accepted.
  | Species Zr :   atomic orbital   2 p accepted.
  | Species Zr :   atomic orbital   3 p accepted.
  | Species Zr :   atomic orbital   4 p accepted.
  | Species Zr :    ionic orbital   5 p accepted.
  | Species Zr :   atomic orbital   3 d accepted.
  | Species Zr :    ionic orbital   4 d accepted.
  | Species Zr :   atomic orbital   4 d accepted.
  | Species Zr :    hydro orbital   4 f accepted.
  | Species Zr :    hydro orbital   5 g accepted.
  | Species S :   atomic orbital   1 s accepted.
  | Species S :   atomic orbital   2 s accepted.
  | Species S :    ionic orbital   3 s accepted.
  | Species S :   atomic orbital   3 s accepted.
  | Species S :   atomic orbital   2 p accepted.
  | Species S :   atomic orbital   3 p accepted.
  | Species S :    hydro orbital   2 p accepted.
  | Species S :    ionic orbital   3 d accepted.
  | Species S :    hydro orbital   4 d accepted.
  | Species S :    hydro orbital   4 f accepted.
  | Species S :    hydro orbital   5 g accepted.
 
  Basis size parameters after reduction:
  | Total number of radial functions:       44
  | Total number of basis functions :       99
 
  Per-task memory consumption for arrays in subroutine allocate_ext:
  |          16.450544MB.
  Testing on-site integration grid accuracy.
  |  Species  Function  <phi|h_atom|phi> (log., in eV)  <phi|h_atom|phi> (rad., in eV)
           1        1             -38878.5152842456             -38878.5102682711
           1        2              -5936.3355416432              -5936.3354463181
           1        3              -1245.1812725370              -1245.1812651319
           1        4               -243.8508498583               -243.8508475766
           1        5                -33.6145129113                -33.6145123744
           1        6                 -3.1953474132                 -3.1940995993
           1        7                  1.7217240859                  1.7400532086
           1        8              -5319.9215180603              -5319.9215128547
           1        9              -1049.4478540965              -1049.4478516474
           1       10               -180.9022912879               -180.9022896989
           1       11                -18.6806852844                -18.6806849603
           1       12                 -0.6584997172                 -0.6579606663
           1       13               -765.9136710812               -765.9136703559
           1       14                -89.6453457527                -89.6453448903
           1       15                 -1.8801763382                 -1.8802515933
           1       16                  8.1569476582                  8.1569486797
           1       17                  8.6054070843                  8.6053383614
           1       18                 17.5600091881                 17.5599879188
           2       19             -18196.8768435665             -18196.8755705220
           2       20              -2478.3309144498              -2478.3308916069
           2       21               -404.7253557491               -404.7253534742
           2       22                -54.2652640714                -54.2652635286
           2       23                 -3.7119764275                 -3.7119846577
           2       24                  4.5875772639                  4.5868905659
           2       25              -2209.4139097225              -2209.4139071812
           2       26               -317.5000788444               -317.5000777556
           2       27                -32.2241784576                -32.2241781542
           2       28                 -0.3319152745                 -0.3319660629
           2       29               -174.5423275335               -174.5423272575
           2       30                 -3.0504029429                 -3.0504025329
           2       31                  4.9970437712                  4.9966978803
           2       32                 16.8632595236                 16.8632598612
           2       33                 37.0867992037                 37.0867988501
           3       34              -2413.1254568977              -2413.1254096663
           3       35               -211.7513411281               -211.7513404762
           3       36                -16.9725280787                -16.9725279206
           3       37                  7.6024436204                  7.6024549059
           3       38               -156.5192206929               -156.5192205451
           3       39                 -6.9959757887                 -6.9959777655
           3       40                  6.8896462808                  6.8895564741
           3       41                  6.0214250550                  6.0214220200
           3       42                 19.6206468977                 19.6206494558
           3       43                 24.7008710786                 24.7008710738
           3       44                 47.5292252001                 47.5292260486

  Preparing densities etc. for the partition functions (integrals / Hartree potential).

  Preparations completed.
  max(cpu_time)          :      0.529 s.
  Wall clock time (cpu1) :      0.529 s.
------------------------------------------------------------

------------------------------------------------------------
          Begin self-consistency loop: Initialization.

          Date     :  20220214, Time     :  214555.362
------------------------------------------------------------

  Initializing index lists of integration centers etc. from given atomic structure:
  Mapping all atomic coordinates to central unit cell.

  Initializing the k-points
  Using symmetry for reducing the k-points
  | k-points reduced from:     1728 to      868
  | Number of k-points                             :       868
  The eigenvectors in the calculations are COMPLEX.
  | K-points in task   0:        54
  | K-points in task   1:        55
  | K-points in task   2:        55
  | K-points in task   3:        55
  | K-points in task   4:        55
  | K-points in task   5:        54
  | K-points in task   6:        54
  | K-points in task   7:        54
  | K-points in task   8:        54
  | K-points in task   9:        54
  | K-points in task  10:        54
  | K-points in task  11:        54
  | K-points in task  12:        54
  | K-points in task  13:        54
  | K-points in task  14:        54
  | K-points in task  15:        54
  | Number of basis functions in the Hamiltonian integrals :      4598
  | Number of basis functions in a single unit cell        :        99
  | Number of centers in hartree potential         :      1010
  | Number of centers in hartree multipole         :       606
  | Number of centers in electron density summation:       432
  | Number of centers in basis integrals           :       453
  | Number of centers in integrals                 :       137
  | Number of centers in hamiltonian               :       582
  | Consuming       4855 KiB for k_phase.
  | Number of super-cells (origin) [n_cells]                     :        2197
  | Number of super-cells (after PM_index) [n_cells]             :         358
  | Number of super-cells in hamiltonian [n_cells_in_hamiltonian]:         358
  | Size of matrix packed + index [n_hamiltonian_matrix_size] :      393607

  Initializing relaxation algorithms.
  | Estimated reciprocal-space cutoff momentum G_max:         2.09322011 bohr^-1 .
  | Reciprocal lattice points for long-range Hartree potential:      58
  Partitioning the integration grid into batches with parallel hashing+maxmin method.
  | Number of batches:      733
  | Maximal batch size:     143
  | Minimal batch size:      50
  | Average batch size:      74.859
  | Standard deviation of batch sizes:      16.778

  Integration load balanced across    16 MPI tasks.
  Work distribution over tasks is as follows:
  Task     0 has       3417 integration points.
  Task     1 has       3451 integration points.
  Task     2 has       3456 integration points.
  Task     3 has       3462 integration points.
  Task     4 has       3406 integration points.
  Task     5 has       3402 integration points.
  Task     6 has       3403 integration points.
  Task     7 has       3445 integration points.
  Task     8 has       3451 integration points.
  Task     9 has       3455 integration points.
  Task    10 has       3408 integration points.
  Task    11 has       3414 integration points.
  Task    12 has       3452 integration points.
  Task    13 has       3414 integration points.
  Task    14 has       3415 integration points.
  Task    15 has       3421 integration points.
  Initializing partition tables, free-atom densities, potentials, etc. across the integration grid (initialize_grid_storage).
  | initialize_grid_storage: Actual outermost partition radius vs. multipole_radius_free
  | (-- VB: in principle, multipole_radius_free should be larger, hence this output)
  | Species        1: Confinement radius =              8.000000000000000 AA, multipole_radius_free =              8.016324652127386 AA.
  | Species        1: outer_partition_radius set to              8.016324652127386 AA .
  | Species        2: Confinement radius =              6.000000000000000 AA, multipole_radius_free =              6.016333975203386 AA.
  | Species        2: outer_partition_radius set to              6.016333975203386 AA .
  | Species        3: Confinement radius =              6.000000000000000 AA, multipole_radius_free =              6.012827091137924 AA.
  | Species        3: outer_partition_radius set to              6.012827091137924 AA .
  | The sparse table of interatomic distances needs       1463.85 kbyte instead of      1641.67 kbyte of memory.
  | Net number of integration points:    54872
  | of which are non-zero points    :    46560
  | Numerical average free-atom electrostatic potential    :    -16.72667862 eV
  Renormalizing the initial density to the exact electron count on the 3D integration grid.
  | Initial density: Formal number of electrons (from input files) :      72.0000000000
  | Integrated number of electrons on 3D grid     :      72.0011262772
  | Charge integration error                      :       0.0011262772
  | Normalization factor for density and gradient :       0.9999843575
  Renormalizing the free-atom superposition density to the exact electron count on the 3D integration grid.
  | Formal number of electrons (from input files) :      72.0000000000
  | Integrated number of electrons on 3D grid     :      72.0011262772
  | Charge integration error                      :       0.0011262772
  | Normalization factor for density and gradient :       0.9999843575
  Obtaining max. number of non-zero basis functions in each batch (get_n_compute_maxes).
  | Maximal number of non-zero basis functions:     1484 in task     0
  | Maximal number of non-zero basis functions:     1487 in task     1
  | Maximal number of non-zero basis functions:     1508 in task     2
  | Maximal number of non-zero basis functions:     1505 in task     3
  | Maximal number of non-zero basis functions:     1505 in task     4
  | Maximal number of non-zero basis functions:     1483 in task     5
  | Maximal number of non-zero basis functions:     1487 in task     6
  | Maximal number of non-zero basis functions:     1508 in task     7
  | Maximal number of non-zero basis functions:     1508 in task     8
  | Maximal number of non-zero basis functions:     1526 in task     9
  | Maximal number of non-zero basis functions:     1472 in task    10
  | Maximal number of non-zero basis functions:     1506 in task    11
  | Maximal number of non-zero basis functions:     1508 in task    12
  | Maximal number of non-zero basis functions:     1482 in task    13
  | Maximal number of non-zero basis functions:     1506 in task    14
  | Maximal number of non-zero basis functions:     1504 in task    15
  Allocating        3.671 MB for KS_eigenvector_complex
  Integrating Hamiltonian matrix: batch-based integration.
  Time summed over all CPUs for integration: real work       15.653 s, elapsed       16.399 s
  Integrating overlap matrix.
  Time summed over all CPUs for integration: real work       12.240 s, elapsed       12.854 s
  Decreasing sparse matrix size:
  | Tolerance:  0.1000E-12
  Hamiltonian matrix
  | Array has   252946 nonzero elements out of   393607 elements
  | Sparsity factor is 0.357
  Overlap matrix
  | Array has   243033 nonzero elements out of   393607 elements
  | Sparsity factor is 0.383
  New size of hamiltonian matrix:      255223

  Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the (modified) LAPACK eigensolver.
  Singularity check in k-point 16, task 0 (analysis for other k-points/tasks may follow below):
  Overlap matrix is not singular
  | Lowest and highest eigenvalues :  0.8840E-03,  0.8897E+01
  Finished singularity check of overlap matrix
  | Time :     0.001 s
  Starting LAPACK eigensolver
  Finished Cholesky decomposition
  | Time :     0.001 s
  Finished transformation to standard eigenproblem
  | Time :     0.000 s
  Finished solving standard eigenproblem
  | Time :     0.001 s
  Finished back-transformation of eigenvectors
  | Time :     0.000 s

  Obtaining occupation numbers and chemical potential using ELSI.
  | Chemical potential (Fermi level):    -7.14522457 eV
  Writing Kohn-Sham eigenvalues.
  K-point:       1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)

  State    Occupation    Eigenvalue [Ha]    Eigenvalue [eV]
      1       2.00000       -1428.050618       -38859.23446
      2       2.00000        -218.059710        -5933.70662
      3       2.00000        -195.446165        -5318.36073
      4       2.00000        -195.446165        -5318.36073
      5       2.00000        -195.446165        -5318.36073
      6       2.00000         -88.567445        -2410.04279
      7       2.00000         -45.734930        -1244.51077
      8       2.00000         -38.555056        -1049.13646
      9       2.00000         -38.555056        -1049.13646
     10       2.00000         -38.555056        -1049.13646
     11       2.00000         -28.145720         -765.88402
     12       2.00000         -28.145720         -765.88402
     13       2.00000         -28.145720         -765.88401
     14       2.00000         -28.145720         -765.88401
     15       2.00000         -28.145720         -765.88401
     16       2.00000          -8.957519         -243.74649
     17       2.00000          -7.825454         -212.94145
     18       2.00000          -6.648015         -180.90168
     19       2.00000          -6.648015         -180.90168
     20       2.00000          -6.648015         -180.90168
     21       2.00000          -5.804931         -157.96020
     22       2.00000          -5.804931         -157.96020
     23       2.00000          -5.804931         -157.96020
     24       2.00000          -3.300659          -89.81551
     25       2.00000          -3.300659          -89.81551
     26       2.00000          -3.300617          -89.81435
     27       2.00000          -3.300617          -89.81435
     28       2.00000          -3.300617          -89.81435
     29       2.00000          -1.258469          -34.24468
     30       2.00000          -0.740929          -20.16171
     31       2.00000          -0.709704          -19.31202
     32       2.00000          -0.709704          -19.31202
     33       2.00000          -0.709704          -19.31202
     34       2.00000          -0.354829           -9.65540
     35       2.00000          -0.354829           -9.65540
     36       2.00000          -0.354829           -9.65540
     37       0.00000          -0.195500           -5.31982
     38       0.00000          -0.177656           -4.83427
     39       0.00000          -0.177656           -4.83427
     40       0.00000          -0.177656           -4.83427
     41       0.00000          -0.144590           -3.93448
     42       0.00000          -0.144590           -3.93448
     43       0.00000          -0.028036           -0.76290
     44       0.00000           0.061925            1.68506
     45       0.00000           0.061925            1.68506

  What follows are estimated values for band gap, HOMO, LUMO, etc.
  | They are estimated on a discrete k-point grid and not necessarily exact.
  | For converged numbers, create a DOS and/or band structure plot on a denser k-grid.

  Highest occupied state (VBM) at     -9.65539655 eV (relative to internal zero)
  | Occupation number:      2.00000000
  | K-point:       1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)

  Lowest unoccupied state (CBM) at    -6.72472075 eV (relative to internal zero)
  | Occupation number:      0.00000000
  | K-point:      58 at    0.000000    0.500000    0.500000 (in units of recip. lattice)

  ESTIMATED overall HOMO-LUMO gap:      2.93067580 eV between HOMO at k-point 1 and LUMO at k-point 58
  | This appears to be an indirect band gap.
  | Smallest direct gap :      2.96259203 eV for k_point 58 at    0.000000    0.500000    0.500000 (in units of recip. lattice)
  The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid,
  this system is most likely an insulator or a semiconductor.
  Calculating total energy contributions from superposition of free atom densities.

  Total energy components:
  | Sum of eigenvalues            :       -5398.13858773 Ha     -146890.82469511 eV
  | XC energy correction          :        -220.95424051 Ha       -6012.47079543 eV
  | XC potential correction       :         290.34211568 Ha        7900.61094625 eV
  | Free-atom electrostatic energy:       -3341.40587173 Ha      -90924.27994633 eV
  | Hartree energy correction     :           0.00000000 Ha           0.00000000 eV
  | Entropy correction            :          -0.00000000 Ha          -0.00000000 eV
  | ---------------------------
  | Total energy                  :       -8670.15658430 Ha     -235926.96449062 eV
  | Total energy, T -> 0          :       -8670.15658430 Ha     -235926.96449062 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :       -8670.15658430 Ha     -235926.96449062 eV

  Derived energy quantities:
  | Kinetic energy                :        9141.19276599 Ha      248744.51114404 eV
  | Electrostatic energy          :      -17590.39510978 Ha     -478659.00483923 eV
  | Energy correction for multipole
  | error in Hartree potential    :           0.00000000 Ha           0.00000000 eV
  | Sum of eigenvalues per atom                           :      -73445.41234755 eV
  | Total energy (T->0) per atom                          :     -117963.48224531 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy per atom                       :     -117963.48224531 eV
  Initialize hartree_potential_storage
  Max. number of atoms included in rho_multipole:            2

  End scf initialization - timings             :  max(cpu_time)    wall_clock(cpu1)
  | Time for scf. initialization                :        2.496 s           2.497 s
  | Boundary condition initialization           :        0.113 s           0.113 s
  | Relaxation initialization                   :        0.000 s           0.001 s
  | Integration                                 :        1.851 s           1.851 s
  | Solution of K.-S. eqns.                     :        0.247 s           0.246 s
  | Grid partitioning                           :        0.059 s           0.059 s
  | Preloading free-atom quantities on grid     :        0.198 s           0.198 s
  | Free-atom superposition energy              :        0.020 s           0.021 s
  | Total energy evaluation                     :        0.001 s           0.000 s

  Partial memory accounting:
  | Current value for overall tracked memory usage:
  |   Minimum:        8.542 MB (on task  0)
  |   Maximum:        8.610 MB (on task  1)
  |   Average:        8.559 MB
  | Peak value for overall tracked memory usage:
  |   Minimum:       32.565 MB (on task 10 after allocating wave)
  |   Maximum:       33.978 MB (on task  9 after allocating wave)
  |   Average:       33.276 MB
  | Largest tracked array allocation so far:
  |   Minimum:       16.531 MB (hamiltonian_shell on task 10)
  |   Maximum:       17.766 MB (hamiltonian_shell on task  9)
  |   Average:       17.138 MB
  Note:  These values currently only include a subset of arrays which are explicitly tracked.
  The "true" memory usage will be greater.
------------------------------------------------------------
  Evaluating new KS density using the density matrix
  Evaluating density matrix
  Time summed over all CPUs for getting density from density matrix: real work       22.915 s, elapsed       23.619 s
  Integration grid: deviation in total charge (<rho> - N_e) =   4.774847E-12

  Time for density update prior                :  max(cpu_time)    wall_clock(cpu1)
  | self-consistency iterative process          :        1.534 s           1.534 s

------------------------------------------------------------
          Begin self-consistency iteration #    1

  Date     :  20220214, Time     :  214559.393
------------------------------------------------------------
  Pulay mixing of updated and previous charge densities.
  Renormalizing the density to the exact electron count on the 3D integration grid.
  | Formal number of electrons (from input files) :      72.0000000000
  | Integrated number of electrons on 3D grid     :      71.9997038556
  | Charge integration error                      :      -0.0002961444
  | Normalization factor for density and gradient :       1.0000041131

  Evaluating partitioned Hartree potential by multipole expansion.
  | Original multipole sum: apparent total charge =  -0.409937E-13
  | Sum of charges compensated after spline to logarithmic grids =   0.174171E-07
  | Analytical far-field extrapolation by fixed multipoles:
  | Hartree multipole sum: apparent total charge =  -0.410444E-13
  Summing up the Hartree potential.
  Time summed over all CPUs for potential: real work        3.855 s, elapsed        3.991 s
  | RMS charge density error from multipole expansion :   0.388455E-03
  | Average real-space part of the electrostatic potential :      0.03111513 eV

  Integrating Hamiltonian matrix: batch-based integration.
  Time summed over all CPUs for integration: real work       15.036 s, elapsed       15.734 s

  Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the (modified) LAPACK eigensolver.
  Starting LAPACK eigensolver
  Finished Cholesky decomposition
  | Time :     0.000 s
  Finished transformation to standard eigenproblem
  | Time :     0.000 s
  Finished solving standard eigenproblem
  | Time :     0.002 s
  Finished back-transformation of eigenvectors
  | Time :     0.000 s

  Obtaining occupation numbers and chemical potential using ELSI.
  | Chemical potential (Fermi level):    -7.14575200 eV
  Writing Kohn-Sham eigenvalues.
  K-point:       1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)

  State    Occupation    Eigenvalue [Ha]    Eigenvalue [eV]
      1       2.00000       -1428.051154       -38859.24903
      2       2.00000        -218.060521        -5933.72868
      3       2.00000        -195.446948        -5318.38204
      4       2.00000        -195.446948        -5318.38204
      5       2.00000        -195.446948        -5318.38204
      6       2.00000         -88.559368        -2409.82303
      7       2.00000         -45.735917        -1244.53761
      8       2.00000         -38.556039        -1049.16321
      9       2.00000         -38.556039        -1049.16321
     10       2.00000         -38.556039        -1049.16321
     11       2.00000         -28.146698         -765.91062
     12       2.00000         -28.146698         -765.91062
     13       2.00000         -28.146698         -765.91062
     14       2.00000         -28.146694         -765.91051
     15       2.00000         -28.146694         -765.91051
     16       2.00000          -8.958521         -243.77376
     17       2.00000          -7.818939         -212.76416
     18       2.00000          -6.649007         -180.92868
     19       2.00000          -6.649007         -180.92868
     20       2.00000          -6.649007         -180.92868
     21       2.00000          -5.798278         -157.77917
     22       2.00000          -5.798278         -157.77917
     23       2.00000          -5.798278         -157.77917
     24       2.00000          -3.301617          -89.84158
     25       2.00000          -3.301617          -89.84158
     26       2.00000          -3.301593          -89.84092
     27       2.00000          -3.301593          -89.84092
     28       2.00000          -3.301593          -89.84092
     29       2.00000          -1.259187          -34.26421
     30       2.00000          -0.737523          -20.06901
     31       2.00000          -0.710324          -19.32891
     32       2.00000          -0.710324          -19.32891
     33       2.00000          -0.710324          -19.32891
     34       2.00000          -0.351949           -9.57703
     35       2.00000          -0.351949           -9.57703
     36       2.00000          -0.351949           -9.57703
     37       0.00000          -0.194975           -5.30555
     38       0.00000          -0.177639           -4.83381
     39       0.00000          -0.177639           -4.83381
     40       0.00000          -0.177639           -4.83381
     41       0.00000          -0.144273           -3.92587
     42       0.00000          -0.144273           -3.92587
     43       0.00000          -0.028584           -0.77780
     44       0.00000           0.061118            1.66310
     45       0.00000           0.061118            1.66310

  What follows are estimated values for band gap, HOMO, LUMO, etc.
  | They are estimated on a discrete k-point grid and not necessarily exact.
  | For converged numbers, create a DOS and/or band structure plot on a denser k-grid.

  Highest occupied state (VBM) at     -9.57703037 eV (relative to internal zero)
  | Occupation number:      2.00000000
  | K-point:       1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)

  Lowest unoccupied state (CBM) at    -6.72522406 eV (relative to internal zero)
  | Occupation number:      0.00000000
  | K-point:      58 at    0.000000    0.500000    0.500000 (in units of recip. lattice)

  ESTIMATED overall HOMO-LUMO gap:      2.85180631 eV between HOMO at k-point 1 and LUMO at k-point 58
  | This appears to be an indirect band gap.
  | Smallest direct gap :      2.88816296 eV for k_point 58 at    0.000000    0.500000    0.500000 (in units of recip. lattice)
  The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid,
  this system is most likely an insulator or a semiconductor.

  Total energy components:
  | Sum of eigenvalues            :       -5398.09547409 Ha     -146889.65151304 eV
  | XC energy correction          :        -220.96068048 Ha       -6012.64603598 eV
  | XC potential correction       :         290.35049414 Ha        7900.83893592 eV
  | Free-atom electrostatic energy:       -3341.40587173 Ha      -90924.27994633 eV
  | Hartree energy correction     :          -0.04279454 Ha          -1.16449859 eV
  | Entropy correction            :          -0.00000000 Ha          -0.00000000 eV
  | ---------------------------
  | Total energy                  :       -8670.15432669 Ha     -235926.90305803 eV
  | Total energy, T -> 0          :       -8670.15432669 Ha     -235926.90305803 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :       -8670.15432669 Ha     -235926.90305803 eV

  Derived energy quantities:
  | Kinetic energy                :        9141.26788572 Ha      248746.55525574 eV
  | Electrostatic energy          :      -17590.46153193 Ha     -478660.81227778 eV
  | Energy correction for multipole
  | error in Hartree potential    :           0.00009168 Ha           0.00249478 eV
  | Sum of eigenvalues per atom                           :      -73444.82575652 eV
  | Total energy (T->0) per atom                          :     -117963.45152901 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy per atom                       :     -117963.45152901 eV
  Evaluating new KS density using the density matrix
  Evaluating density matrix
  Time summed over all CPUs for getting density from density matrix: real work       22.780 s, elapsed       23.521 s
  Integration grid: deviation in total charge (<rho> - N_e) =   4.746425E-12

  Self-consistency convergence accuracy:
  | Change of charge density      :  0.1030E+00
  | Change of sum of eigenvalues  :  0.1173E+01 eV
  | Change of total energy        :  0.6143E-01 eV


------------------------------------------------------------
  End self-consistency iteration #     1       :  max(cpu_time)    wall_clock(cpu1)
  | Time for this iteration                     :        3.056 s           3.056 s
  | Charge density update                       :        1.528 s           1.528 s
  | Density mixing & preconditioning            :        0.086 s           0.086 s
  | Hartree multipole update                    :        0.001 s           0.001 s
  | Hartree multipole summation                 :        0.253 s           0.253 s
  | Integration                                 :        0.991 s           0.991 s
  | Solution of K.-S. eqns.                     :        0.196 s           0.196 s
  | Total energy evaluation                     :        0.001 s           0.001 s

  Partial memory accounting:
  | Current value for overall tracked memory usage:
  |   Minimum:        8.542 MB (on task  0)
  |   Maximum:        8.610 MB (on task  1)
  |   Average:        8.559 MB
  | Peak value for overall tracked memory usage:
  |   Minimum:       34.709 MB (on task 10 after allocating gradient_basis_wave)
  |   Maximum:       36.298 MB (on task  9 after allocating gradient_basis_wave)
  |   Average:       35.507 MB
  | Largest tracked array allocation so far:
  |   Minimum:       16.531 MB (hamiltonian_shell on task 10)
  |   Maximum:       17.766 MB (hamiltonian_shell on task  9)
  |   Average:       17.138 MB
  Note:  These values currently only include a subset of arrays which are explicitly tracked.
  The "true" memory usage will be greater.
------------------------------------------------------------

------------------------------------------------------------
          Begin self-consistency iteration #    2

  Date     :  20220214, Time     :  214602.449
------------------------------------------------------------
  Pulay mixing of updated and previous charge densities.
  Renormalizing the density to the exact electron count on the 3D integration grid.
  | Formal number of electrons (from input files) :      72.0000000000
  | Integrated number of electrons on 3D grid     :      71.9968703043
  | Charge integration error                      :      -0.0031296957
  | Normalization factor for density and gradient :       1.0000434699

  Evaluating partitioned Hartree potential by multipole expansion.
  | Original multipole sum: apparent total charge =   0.327150E-13
  | Sum of charges compensated after spline to logarithmic grids =   0.151737E-06
  | Analytical far-field extrapolation by fixed multipoles:
  | Hartree multipole sum: apparent total charge =   0.321492E-13
  Summing up the Hartree potential.
  Time summed over all CPUs for potential: real work        4.589 s, elapsed        4.755 s
  | RMS charge density error from multipole expansion :   0.433748E-02
  | Average real-space part of the electrostatic potential :      0.34371921 eV

  Integrating Hamiltonian matrix: batch-based integration.
  Time summed over all CPUs for integration: real work       15.014 s, elapsed       15.710 s

  Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the (modified) LAPACK eigensolver.
  Starting LAPACK eigensolver
  Finished Cholesky decomposition
  | Time :     0.000 s
  Finished transformation to standard eigenproblem
  | Time :     0.000 s
  Finished solving standard eigenproblem
  | Time :     0.002 s
  Finished back-transformation of eigenvectors
  | Time :     0.000 s

  Obtaining occupation numbers and chemical potential using ELSI.
  | Chemical potential (Fermi level):    -7.13294549 eV
  What follows are estimated values for band gap, HOMO, LUMO, etc.
  | They are estimated on a discrete k-point grid and not necessarily exact.
  | For converged numbers, create a DOS and/or band structure plot on a denser k-grid.

  Highest occupied state (VBM) at     -8.81114591 eV (relative to internal zero)
  | Occupation number:      2.00000000
  | K-point:       1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)

  Lowest unoccupied state (CBM) at    -6.71233084 eV (relative to internal zero)
  | Occupation number:      0.00000000
  | K-point:     667 at    0.500000    0.500000    0.000000 (in units of recip. lattice)

  ESTIMATED overall HOMO-LUMO gap:      2.09881507 eV between HOMO at k-point 1 and LUMO at k-point 667
  | This appears to be an indirect band gap.
  | Smallest direct gap :      2.18012560 eV for k_point 667 at    0.500000    0.500000    0.000000 (in units of recip. lattice)
  The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid,
  this system is most likely an insulator or a semiconductor.

  Checking to see if s.c.f. parameters should be adjusted.
  The system likely has a gap. Increased the default Pulay mixing parameter (charge_mix_param). Value:   0.200000 .

  Total energy components:
  | Sum of eigenvalues            :       -5397.66980192 Ha     -146878.06838405 eV
  | XC energy correction          :        -221.02649920 Ha       -6014.43705445 eV
  | XC potential correction       :         290.43583927 Ha        7903.16129494 eV
  | Free-atom electrostatic energy:       -3341.40587173 Ha      -90924.27994633 eV
  | Hartree energy correction     :          -0.47627728 Ha         -12.96016406 eV
  | Entropy correction            :          -0.00000000 Ha          -0.00000000 eV
  | ---------------------------
  | Total energy                  :       -8670.14261086 Ha     -235926.58425395 eV
  | Total energy, T -> 0          :       -8670.14261086 Ha     -235926.58425395 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :       -8670.14261086 Ha     -235926.58425395 eV

  Derived energy quantities:
  | Kinetic energy                :        9141.98870715 Ha      248766.16980487 eV
  | Electrostatic energy          :      -17591.10481881 Ha     -478678.31700437 eV
  | Energy correction for multipole
  | error in Hartree potential    :           0.00098727 Ha           0.02686485 eV
  | Sum of eigenvalues per atom                           :      -73439.03419202 eV
  | Total energy (T->0) per atom                          :     -117963.29212698 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy per atom                       :     -117963.29212698 eV
  Evaluating new KS density using the density matrix
  Evaluating density matrix
  Time summed over all CPUs for getting density from density matrix: real work       22.768 s, elapsed       23.510 s
  Integration grid: deviation in total charge (<rho> - N_e) =   4.703793E-12

  Self-consistency convergence accuracy:
  | Change of charge density      :  0.9505E-01
  | Change of sum of eigenvalues  :  0.1158E+02 eV
  | Change of total energy        :  0.3188E+00 eV


------------------------------------------------------------
  End self-consistency iteration #     2       :  max(cpu_time)    wall_clock(cpu1)
  | Time for this iteration                     :        3.110 s           3.110 s
  | Charge density update                       :        1.527 s           1.527 s
  | Density mixing & preconditioning            :        0.092 s           0.093 s
  | Hartree multipole update                    :        0.001 s           0.001 s
  | Hartree multipole summation                 :        0.301 s           0.302 s
  | Integration                                 :        0.989 s           0.989 s
  | Solution of K.-S. eqns.                     :        0.197 s           0.197 s
  | Total energy evaluation                     :        0.001 s           0.001 s

  Partial memory accounting:
  | Current value for overall tracked memory usage:
  |   Minimum:        8.543 MB (on task  0)
  |   Maximum:        8.611 MB (on task  1)
  |   Average:        8.560 MB
  | Peak value for overall tracked memory usage:
  |   Minimum:       34.710 MB (on task 10 after allocating gradient_basis_wave)
  |   Maximum:       36.299 MB (on task  9 after allocating gradient_basis_wave)
  |   Average:       35.508 MB
  | Largest tracked array allocation so far:
  |   Minimum:       16.531 MB (hamiltonian_shell on task 10)
  |   Maximum:       17.766 MB (hamiltonian_shell on task  9)
  |   Average:       17.138 MB
  Note:  These values currently only include a subset of arrays which are explicitly tracked.
  The "true" memory usage will be greater.
------------------------------------------------------------

------------------------------------------------------------
          Begin self-consistency iteration #    3

  Date     :  20220214, Time     :  214605.559
------------------------------------------------------------
  Pulay mixing of updated and previous charge densities.
  Renormalizing the density to the exact electron count on the 3D integration grid.
  | Formal number of electrons (from input files) :      72.0000000000
  | Integrated number of electrons on 3D grid     :      71.9971241052
  | Charge integration error                      :      -0.0028758948
  | Normalization factor for density and gradient :       1.0000399446

  Evaluating partitioned Hartree potential by multipole expansion.
  | Original multipole sum: apparent total charge =   0.245977E-16
  | Sum of charges compensated after spline to logarithmic grids =   0.220068E-06
  | Analytical far-field extrapolation by fixed multipoles:
  | Hartree multipole sum: apparent total charge =  -0.122989E-15
  Summing up the Hartree potential.
  Time summed over all CPUs for potential: real work        4.605 s, elapsed        4.814 s
  | RMS charge density error from multipole expansion :   0.569946E-02
  | Average real-space part of the electrostatic potential :      0.39294181 eV

  Integrating Hamiltonian matrix: batch-based integration.
  Time summed over all CPUs for integration: real work       14.999 s, elapsed       15.706 s

  Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the (modified) LAPACK eigensolver.
  Starting LAPACK eigensolver
  Finished Cholesky decomposition
  | Time :     0.000 s
  Finished transformation to standard eigenproblem
  | Time :     0.001 s
  Finished solving standard eigenproblem
  | Time :     0.001 s
  Finished back-transformation of eigenvectors
  | Time :     0.000 s

  Obtaining occupation numbers and chemical potential using ELSI.
  | Chemical potential (Fermi level):    -7.08410618 eV
  What follows are estimated values for band gap, HOMO, LUMO, etc.
  | They are estimated on a discrete k-point grid and not necessarily exact.
  | For converged numbers, create a DOS and/or band structure plot on a denser k-grid.

  Highest occupied state (VBM) at     -8.89862202 eV (relative to internal zero)
  | Occupation number:      2.00000000
  | K-point:       1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)

  Lowest unoccupied state (CBM) at    -6.66325498 eV (relative to internal zero)
  | Occupation number:      0.00000000
  | K-point:     667 at    0.500000    0.500000    0.000000 (in units of recip. lattice)

  ESTIMATED overall HOMO-LUMO gap:      2.23536704 eV between HOMO at k-point 1 and LUMO at k-point 667
  | This appears to be an indirect band gap.
  | Smallest direct gap :      2.30694186 eV for k_point 620 at    0.500000    0.000000    0.500000 (in units of recip. lattice)
  The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid,
  this system is most likely an insulator or a semiconductor.

  Total energy components:
  | Sum of eigenvalues            :       -5397.57687296 Ha     -146875.53965831 eV
  | XC energy correction          :        -221.01534748 Ha       -6014.13360067 eV
  | XC potential correction       :         290.42113551 Ha        7902.76118521 eV
  | Free-atom electrostatic energy:       -3341.40587173 Ha      -90924.27994633 eV
  | Hartree energy correction     :          -0.56649800 Ha         -15.41519498 eV
  | Entropy correction            :          -0.00000000 Ha          -0.00000000 eV
  | ---------------------------
  | Total energy                  :       -8670.14345467 Ha     -235926.60721509 eV
  | Total energy, T -> 0          :       -8670.14345467 Ha     -235926.60721509 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :       -8670.14345467 Ha     -235926.60721509 eV

  Derived energy quantities:
  | Kinetic energy                :        9141.72517245 Ha      248758.99866082 eV
  | Electrostatic energy          :      -17590.85327964 Ha     -478671.47227524 eV
  | Energy correction for multipole
  | error in Hartree potential    :           0.00130900 Ha           0.03561970 eV
  | Sum of eigenvalues per atom                           :      -73437.76982915 eV
  | Total energy (T->0) per atom                          :     -117963.30360754 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy per atom                       :     -117963.30360754 eV
  Evaluating new KS density using the density matrix
  Evaluating density matrix
  Time summed over all CPUs for getting density from density matrix: real work       22.802 s, elapsed       23.508 s
  Integration grid: deviation in total charge (<rho> - N_e) =   4.604317E-12

  Self-consistency convergence accuracy:
  | Change of charge density      :  0.4002E-01
  | Change of sum of eigenvalues  :  0.2529E+01 eV
  | Change of total energy        : -0.2296E-01 eV


------------------------------------------------------------
  End self-consistency iteration #     3       :  max(cpu_time)    wall_clock(cpu1)
  | Time for this iteration                     :        3.113 s           3.113 s
  | Charge density update                       :        1.527 s           1.526 s
  | Density mixing & preconditioning            :        0.093 s           0.093 s
  | Hartree multipole update                    :        0.001 s           0.001 s
  | Hartree multipole summation                 :        0.305 s           0.305 s
  | Integration                                 :        0.989 s           0.989 s
  | Solution of K.-S. eqns.                     :        0.197 s           0.197 s
  | Total energy evaluation                     :        0.001 s           0.001 s

  Partial memory accounting:
  | Current value for overall tracked memory usage:
  |   Minimum:        8.543 MB (on task  0)
  |   Maximum:        8.611 MB (on task  1)
  |   Average:        8.560 MB
  | Peak value for overall tracked memory usage:
  |   Minimum:       34.710 MB (on task 10 after allocating gradient_basis_wave)
  |   Maximum:       36.299 MB (on task  9 after allocating gradient_basis_wave)
  |   Average:       35.508 MB
  | Largest tracked array allocation so far:
  |   Minimum:       16.531 MB (hamiltonian_shell on task 10)
  |   Maximum:       17.766 MB (hamiltonian_shell on task  9)
  |   Average:       17.138 MB
  Note:  These values currently only include a subset of arrays which are explicitly tracked.
  The "true" memory usage will be greater.
------------------------------------------------------------

------------------------------------------------------------
          Begin self-consistency iteration #    4

  Date     :  20220214, Time     :  214608.673
------------------------------------------------------------
  Pulay mixing of updated and previous charge densities.
  Renormalizing the density to the exact electron count on the 3D integration grid.
  | Formal number of electrons (from input files) :      72.0000000000
  | Integrated number of electrons on 3D grid     :      71.9978795208
  | Charge integration error                      :      -0.0021204792
  | Normalization factor for density and gradient :       1.0000294520

  Evaluating partitioned Hartree potential by multipole expansion.
  | Original multipole sum: apparent total charge =   0.223839E-14
  | Sum of charges compensated after spline to logarithmic grids =   0.282928E-06
  | Analytical far-field extrapolation by fixed multipoles:
  | Hartree multipole sum: apparent total charge =   0.186943E-14
  Summing up the Hartree potential.
  Time summed over all CPUs for potential: real work        4.676 s, elapsed        4.879 s
  | RMS charge density error from multipole expansion :   0.730014E-02
  | Average real-space part of the electrostatic potential :      0.49593301 eV

  Integrating Hamiltonian matrix: batch-based integration.
  Time summed over all CPUs for integration: real work       14.995 s, elapsed       15.710 s

  Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the (modified) LAPACK eigensolver.
  Starting LAPACK eigensolver
  Finished Cholesky decomposition
  | Time :     0.001 s
  Finished transformation to standard eigenproblem
  | Time :     0.000 s
  Finished solving standard eigenproblem
  | Time :     0.001 s
  Finished back-transformation of eigenvectors
  | Time :     0.000 s

  Obtaining occupation numbers and chemical potential using ELSI.
  | Chemical potential (Fermi level):    -7.04224252 eV
  What follows are estimated values for band gap, HOMO, LUMO, etc.
  | They are estimated on a discrete k-point grid and not necessarily exact.
  | For converged numbers, create a DOS and/or band structure plot on a denser k-grid.

  Highest occupied state (VBM) at     -8.72598717 eV (relative to internal zero)
  | Occupation number:      2.00000000
  | K-point:       1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)

  Lowest unoccupied state (CBM) at    -6.62129744 eV (relative to internal zero)
  | Occupation number:      0.00000000
  | K-point:     667 at    0.500000    0.500000    0.000000 (in units of recip. lattice)

  ESTIMATED overall HOMO-LUMO gap:      2.10468973 eV between HOMO at k-point 1 and LUMO at k-point 667
  | This appears to be an indirect band gap.
  | Smallest direct gap :      2.18463149 eV for k_point 620 at    0.500000    0.000000    0.500000 (in units of recip. lattice)
  The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid,
  this system is most likely an insulator or a semiconductor.

  Total energy components:
  | Sum of eigenvalues            :       -5397.47833267 Ha     -146872.85824065 eV
  | XC energy correction          :        -221.02863190 Ha       -6014.49508824 eV
  | XC potential correction       :         290.43796631 Ha        7903.21917464 eV
  | Free-atom electrostatic energy:       -3341.40587173 Ha      -90924.27994633 eV
  | Hartree energy correction     :          -0.66794616 Ha         -18.17573977 eV
  | Entropy correction            :          -0.00000000 Ha          -0.00000000 eV
  | ---------------------------
  | Total energy                  :       -8670.14281616 Ha     -235926.58984036 eV
  | Total energy, T -> 0          :       -8670.14281616 Ha     -235926.58984036 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :       -8670.14281616 Ha     -235926.58984036 eV

  Derived energy quantities:
  | Kinetic energy                :        9141.72331255 Ha      248758.94805029 eV
  | Electrostatic energy          :      -17590.83749680 Ha     -478671.04280241 eV
  | Energy correction for multipole
  | error in Hartree potential    :           0.00166950 Ha           0.04542933 eV
  | Sum of eigenvalues per atom                           :      -73436.42912033 eV
  | Total energy (T->0) per atom                          :     -117963.29492018 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy per atom                       :     -117963.29492018 eV
  Evaluating new KS density using the density matrix
  Evaluating density matrix
  Time summed over all CPUs for getting density from density matrix: real work       22.770 s, elapsed       23.514 s
  Integration grid: deviation in total charge (<rho> - N_e) =   4.604317E-12

  Self-consistency convergence accuracy:
  | Change of charge density      :  0.3085E-01
  | Change of sum of eigenvalues  :  0.2681E+01 eV
  | Change of total energy        :  0.1737E-01 eV


------------------------------------------------------------
  End self-consistency iteration #     4       :  max(cpu_time)    wall_clock(cpu1)
  | Time for this iteration                     :        3.108 s           3.108 s
  | Charge density update                       :        1.527 s           1.528 s
  | Density mixing & preconditioning            :        0.083 s           0.083 s
  | Hartree multipole update                    :        0.001 s           0.001 s
  | Hartree multipole summation                 :        0.309 s           0.310 s
  | Integration                                 :        0.989 s           0.988 s
  | Solution of K.-S. eqns.                     :        0.197 s           0.197 s
  | Total energy evaluation                     :        0.001 s           0.001 s

  Partial memory accounting:
  | Current value for overall tracked memory usage:
  |   Minimum:        8.543 MB (on task  0)
  |   Maximum:        8.611 MB (on task  1)
  |   Average:        8.560 MB
  | Peak value for overall tracked memory usage:
  |   Minimum:       34.710 MB (on task 10 after allocating gradient_basis_wave)
  |   Maximum:       36.299 MB (on task  9 after allocating gradient_basis_wave)
  |   Average:       35.508 MB
  | Largest tracked array allocation so far:
  |   Minimum:       16.531 MB (hamiltonian_shell on task 10)
  |   Maximum:       17.766 MB (hamiltonian_shell on task  9)
  |   Average:       17.138 MB
  Note:  These values currently only include a subset of arrays which are explicitly tracked.
  The "true" memory usage will be greater.
------------------------------------------------------------

------------------------------------------------------------
          Begin self-consistency iteration #    5

  Date     :  20220214, Time     :  214611.781
------------------------------------------------------------
  Pulay mixing of updated and previous charge densities.
  Renormalizing the density to the exact electron count on the 3D integration grid.
  | Formal number of electrons (from input files) :      72.0000000000
  | Integrated number of electrons on 3D grid     :      71.9975688761
  | Charge integration error                      :      -0.0024311239
  | Normalization factor for density and gradient :       1.0000337667

  Evaluating partitioned Hartree potential by multipole expansion.
  | Original multipole sum: apparent total charge =   0.201701E-14
  | Sum of charges compensated after spline to logarithmic grids =   0.328951E-06
  | Analytical far-field extrapolation by fixed multipoles:
  | Hartree multipole sum: apparent total charge =   0.206621E-14
  Summing up the Hartree potential.
  Time summed over all CPUs for potential: real work        4.704 s, elapsed        4.920 s
  | RMS charge density error from multipole expansion :   0.838305E-02
  | Average real-space part of the electrostatic potential :      0.56524730 eV

  Integrating Hamiltonian matrix: batch-based integration.
  Time summed over all CPUs for integration: real work       14.987 s, elapsed       15.691 s

  Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the (modified) LAPACK eigensolver.
  Starting LAPACK eigensolver
  Finished Cholesky decomposition
  | Time :     0.000 s
  Finished transformation to standard eigenproblem
  | Time :     0.001 s
  Finished solving standard eigenproblem
  | Time :     0.001 s
  Finished back-transformation of eigenvectors
  | Time :     0.000 s

  Obtaining occupation numbers and chemical potential using ELSI.
  | Chemical potential (Fermi level):    -7.01655248 eV
  What follows are estimated values for band gap, HOMO, LUMO, etc.
  | They are estimated on a discrete k-point grid and not necessarily exact.
  | For converged numbers, create a DOS and/or band structure plot on a denser k-grid.

  Highest occupied state (VBM) at     -8.57773251 eV (relative to internal zero)
  | Occupation number:      2.00000000
  | K-point:       1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)

  Lowest unoccupied state (CBM) at    -6.59572819 eV (relative to internal zero)
  | Occupation number:      0.00000000
  | K-point:     667 at    0.500000    0.500000    0.000000 (in units of recip. lattice)

  ESTIMATED overall HOMO-LUMO gap:      1.98200432 eV between HOMO at k-point 1 and LUMO at k-point 667
  | This appears to be an indirect band gap.
  | Smallest direct gap :      2.07139710 eV for k_point 667 at    0.500000    0.500000    0.000000 (in units of recip. lattice)
  The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid,
  this system is most likely an insulator or a semiconductor.

  Total energy components:
  | Sum of eigenvalues            :       -5397.78173212 Ha     -146881.11415979 eV
  | XC energy correction          :        -221.02651963 Ha       -6014.43761032 eV
  | XC potential correction       :         290.43456198 Ha        7903.12653801 eV
  | Free-atom electrostatic energy:       -3341.40587173 Ha      -90924.27994633 eV
  | Hartree energy correction     :          -0.36314377 Ha          -9.88164473 eV
  | Entropy correction            :          -0.00000000 Ha          -0.00000000 eV
  | ---------------------------
  | Total energy                  :       -8670.14270528 Ha     -235926.58682317 eV
  | Total energy, T -> 0          :       -8670.14270528 Ha     -235926.58682317 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :       -8670.14270528 Ha     -235926.58682317 eV

  Derived energy quantities:
  | Kinetic energy                :        9141.06182005 Ha      248740.94792356 eV
  | Electrostatic energy          :      -17590.17800569 Ha     -478653.09713640 eV
  | Energy correction for multipole
  | error in Hartree potential    :           0.00196270 Ha           0.05340766 eV
  | Sum of eigenvalues per atom                           :      -73440.55707990 eV
  | Total energy (T->0) per atom                          :     -117963.29341158 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy per atom                       :     -117963.29341158 eV
  Evaluating new KS density using the density matrix
  Evaluating density matrix
  Time summed over all CPUs for getting density from density matrix: real work       22.737 s, elapsed       23.503 s
  Integration grid: deviation in total charge (<rho> - N_e) =   4.632739E-12

  Self-consistency convergence accuracy:
  | Change of charge density      :  0.1754E-01
  | Change of sum of eigenvalues  : -0.8256E+01 eV
  | Change of total energy        :  0.3017E-02 eV


------------------------------------------------------------
  End self-consistency iteration #     5       :  max(cpu_time)    wall_clock(cpu1)
  | Time for this iteration                     :        3.109 s           3.109 s
  | Charge density update                       :        1.526 s           1.526 s
  | Density mixing & preconditioning            :        0.083 s           0.083 s
  | Hartree multipole update                    :        0.001 s           0.001 s
  | Hartree multipole summation                 :        0.312 s           0.312 s
  | Integration                                 :        0.988 s           0.988 s
  | Solution of K.-S. eqns.                     :        0.197 s           0.197 s
  | Total energy evaluation                     :        0.001 s           0.001 s

  Partial memory accounting:
  | Current value for overall tracked memory usage:
  |   Minimum:        8.543 MB (on task  0)
  |   Maximum:        8.611 MB (on task  1)
  |   Average:        8.560 MB
  | Peak value for overall tracked memory usage:
  |   Minimum:       34.710 MB (on task 10 after allocating gradient_basis_wave)
  |   Maximum:       36.299 MB (on task  9 after allocating gradient_basis_wave)
  |   Average:       35.508 MB
  | Largest tracked array allocation so far:
  |   Minimum:       16.531 MB (hamiltonian_shell on task 10)
  |   Maximum:       17.766 MB (hamiltonian_shell on task  9)
  |   Average:       17.138 MB
  Note:  These values currently only include a subset of arrays which are explicitly tracked.
  The "true" memory usage will be greater.
------------------------------------------------------------

------------------------------------------------------------
          Begin self-consistency iteration #    6

  Date     :  20220214, Time     :  214614.890
------------------------------------------------------------
  Pulay mixing of updated and previous charge densities.
  Renormalizing the density to the exact electron count on the 3D integration grid.
  | Formal number of electrons (from input files) :      72.0000000000
  | Integrated number of electrons on 3D grid     :      72.0005610878
  | Charge integration error                      :       0.0005610878
  | Normalization factor for density and gradient :       0.9999922072

  Evaluating partitioned Hartree potential by multipole expansion.
  | Original multipole sum: apparent total charge =   0.365030E-13
  | Sum of charges compensated after spline to logarithmic grids =   0.314858E-06
  | Analytical far-field extrapolation by fixed multipoles:
  | Hartree multipole sum: apparent total charge =   0.371672E-13
  Summing up the Hartree potential.
  Time summed over all CPUs for potential: real work        4.725 s, elapsed        4.916 s
  | RMS charge density error from multipole expansion :   0.797515E-02
  | Average real-space part of the electrostatic potential :      0.53574956 eV

  Integrating Hamiltonian matrix: batch-based integration.
  Time summed over all CPUs for integration: real work       14.993 s, elapsed       15.686 s

  Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the (modified) LAPACK eigensolver.
  Starting LAPACK eigensolver
  Finished Cholesky decomposition
  | Time :     0.000 s
  Finished transformation to standard eigenproblem
  | Time :     0.001 s
  Finished solving standard eigenproblem
  | Time :     0.001 s
  Finished back-transformation of eigenvectors
  | Time :     0.000 s

  Obtaining occupation numbers and chemical potential using ELSI.
  | Chemical potential (Fermi level):    -7.02952940 eV
  What follows are estimated values for band gap, HOMO, LUMO, etc.
  | They are estimated on a discrete k-point grid and not necessarily exact.
  | For converged numbers, create a DOS and/or band structure plot on a denser k-grid.

  Highest occupied state (VBM) at     -8.64021912 eV (relative to internal zero)
  | Occupation number:      2.00000000
  | K-point:       1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)

  Lowest unoccupied state (CBM) at    -6.60864378 eV (relative to internal zero)
  | Occupation number:      0.00000000
  | K-point:     667 at    0.500000    0.500000    0.000000 (in units of recip. lattice)

  ESTIMATED overall HOMO-LUMO gap:      2.03157534 eV between HOMO at k-point 1 and LUMO at k-point 667
  | This appears to be an indirect band gap.
  | Smallest direct gap :      2.11763464 eV for k_point 667 at    0.500000    0.500000    0.000000 (in units of recip. lattice)
  The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid,
  this system is most likely an insulator or a semiconductor.

  Total energy components:
  | Sum of eigenvalues            :       -5397.82030439 Ha     -146882.16376462 eV
  | XC energy correction          :        -221.02032361 Ha       -6014.26900799 eV
  | XC potential correction       :         290.42661544 Ha        7902.91030181 eV
  | Free-atom electrostatic energy:       -3341.40587173 Ha      -90924.27994633 eV
  | Hartree energy correction     :          -0.32278848 Ha          -8.78352134 eV
  | Entropy correction            :          -0.00000000 Ha          -0.00000000 eV
  | ---------------------------
  | Total energy                  :       -8670.14267277 Ha     -235926.58593848 eV
  | Total energy, T -> 0          :       -8670.14267277 Ha     -235926.58593848 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :       -8670.14267277 Ha     -235926.58593848 eV

  Derived energy quantities:
  | Kinetic energy                :        9140.98936557 Ha      248738.97633689 eV
  | Electrostatic energy          :      -17590.11171473 Ha     -478651.29326737 eV
  | Energy correction for multipole
  | error in Hartree potential    :           0.00187249 Ha           0.05095302 eV
  | Sum of eigenvalues per atom                           :      -73441.08188231 eV
  | Total energy (T->0) per atom                          :     -117963.29296924 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy per atom                       :     -117963.29296924 eV
  Evaluating new KS density using the density matrix
  Evaluating density matrix
  Time summed over all CPUs for getting density from density matrix: real work       22.759 s, elapsed       23.520 s
  Integration grid: deviation in total charge (<rho> - N_e) =   4.632739E-12

  Self-consistency convergence accuracy:
  | Change of charge density      :  0.5155E-02
  | Change of sum of eigenvalues  : -0.1050E+01 eV
  | Change of total energy        :  0.8847E-03 eV


------------------------------------------------------------
  End self-consistency iteration #     6       :  max(cpu_time)    wall_clock(cpu1)
  | Time for this iteration                     :        3.108 s           3.109 s
  | Charge density update                       :        1.528 s           1.528 s
  | Density mixing & preconditioning            :        0.083 s           0.083 s
  | Hartree multipole update                    :        0.001 s           0.001 s
  | Hartree multipole summation                 :        0.311 s           0.312 s
  | Integration                                 :        0.987 s           0.987 s
  | Solution of K.-S. eqns.                     :        0.196 s           0.197 s
  | Total energy evaluation                     :        0.001 s           0.001 s

  Partial memory accounting:
  | Current value for overall tracked memory usage:
  |   Minimum:        8.543 MB (on task  0)
  |   Maximum:        8.611 MB (on task  1)
  |   Average:        8.560 MB
  | Peak value for overall tracked memory usage:
  |   Minimum:       34.710 MB (on task 10 after allocating gradient_basis_wave)
  |   Maximum:       36.299 MB (on task  9 after allocating gradient_basis_wave)
  |   Average:       35.508 MB
  | Largest tracked array allocation so far:
  |   Minimum:       16.531 MB (hamiltonian_shell on task 10)
  |   Maximum:       17.766 MB (hamiltonian_shell on task  9)
  |   Average:       17.138 MB
  Note:  These values currently only include a subset of arrays which are explicitly tracked.
  The "true" memory usage will be greater.
------------------------------------------------------------

------------------------------------------------------------
          Begin self-consistency iteration #    7

  Date     :  20220214, Time     :  214617.999
------------------------------------------------------------
  Pulay mixing of updated and previous charge densities.
  Renormalizing the density to the exact electron count on the 3D integration grid.
  | Formal number of electrons (from input files) :      72.0000000000
  | Integrated number of electrons on 3D grid     :      72.0003051519
  | Charge integration error                      :       0.0003051519
  | Normalization factor for density and gradient :       0.9999957618

  Evaluating partitioned Hartree potential by multipole expansion.
  | Original multipole sum: apparent total charge =   0.509173E-14
  | Sum of charges compensated after spline to logarithmic grids =   0.314897E-06
  | Analytical far-field extrapolation by fixed multipoles:
  | Hartree multipole sum: apparent total charge =   0.494415E-14
  Summing up the Hartree potential.
  Time summed over all CPUs for potential: real work        4.722 s, elapsed        4.904 s
  | RMS charge density error from multipole expansion :   0.797787E-02
  | Average real-space part of the electrostatic potential :      0.53733649 eV

  Integrating Hamiltonian matrix: batch-based integration.
  Time summed over all CPUs for integration: real work       14.985 s, elapsed       15.702 s

  Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the (modified) LAPACK eigensolver.
  Starting LAPACK eigensolver
  Finished Cholesky decomposition
  | Time :     0.000 s
  Finished transformation to standard eigenproblem
  | Time :     0.000 s
  Finished solving standard eigenproblem
  | Time :     0.002 s
  Finished back-transformation of eigenvectors
  | Time :     0.000 s

  Obtaining occupation numbers and chemical potential using ELSI.
  | Chemical potential (Fermi level):    -7.02816716 eV
  What follows are estimated values for band gap, HOMO, LUMO, etc.
  | They are estimated on a discrete k-point grid and not necessarily exact.
  | For converged numbers, create a DOS and/or band structure plot on a denser k-grid.

  Highest occupied state (VBM) at     -8.63471585 eV (relative to internal zero)
  | Occupation number:      2.00000000
  | K-point:       1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)

  Lowest unoccupied state (CBM) at    -6.60765307 eV (relative to internal zero)
  | Occupation number:      0.00000000
  | K-point:     620 at    0.500000    0.000000    0.500000 (in units of recip. lattice)

  ESTIMATED overall HOMO-LUMO gap:      2.02706278 eV between HOMO at k-point 1 and LUMO at k-point 620
  | This appears to be an indirect band gap.
  | Smallest direct gap :      2.11338528 eV for k_point 620 at    0.500000    0.000000    0.500000 (in units of recip. lattice)
  The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid,
  this system is most likely an insulator or a semiconductor.

  Total energy components:
  | Sum of eigenvalues            :       -5397.79160261 Ha     -146881.38274952 eV
  | XC energy correction          :        -221.02168961 Ha       -6014.30617872 eV
  | XC potential correction       :         290.42837396 Ha        7902.95815366 eV
  | Free-atom electrostatic energy:       -3341.40587173 Ha      -90924.27994633 eV
  | Hartree energy correction     :          -0.35188426 Ha          -9.57525792 eV
  | Entropy correction            :          -0.00000000 Ha          -0.00000000 eV
  | ---------------------------
  | Total energy                  :       -8670.14267425 Ha     -235926.58597884 eV
  | Total energy, T -> 0          :       -8670.14267425 Ha     -235926.58597884 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :       -8670.14267425 Ha     -235926.58597884 eV

  Derived energy quantities:
  | Kinetic energy                :        9141.02087594 Ha      248739.83377765 eV
  | Electrostatic energy          :      -17590.14186058 Ha     -478652.11357777 eV
  | Energy correction for multipole
  | error in Hartree potential    :           0.00186463 Ha           0.05073910 eV
  | Sum of eigenvalues per atom                           :      -73440.69137476 eV
  | Total energy (T->0) per atom                          :     -117963.29298942 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy per atom                       :     -117963.29298942 eV
  Evaluating new KS density using the density matrix
  Evaluating density matrix
  Time summed over all CPUs for getting density from density matrix: real work       22.766 s, elapsed       23.508 s
  Integration grid: deviation in total charge (<rho> - N_e) =   4.789058E-12

  Self-consistency convergence accuracy:
  | Change of charge density      :  0.1910E-02
  | Change of sum of eigenvalues  :  0.7810E+00 eV
  | Change of total energy        : -0.4036E-04 eV


------------------------------------------------------------
  End self-consistency iteration #     7       :  max(cpu_time)    wall_clock(cpu1)
  | Time for this iteration                     :        3.109 s           3.109 s
  | Charge density update                       :        1.527 s           1.527 s
  | Density mixing & preconditioning            :        0.082 s           0.082 s
  | Hartree multipole update                    :        0.001 s           0.002 s
  | Hartree multipole summation                 :        0.311 s           0.310 s
  | Integration                                 :        0.988 s           0.989 s
  | Solution of K.-S. eqns.                     :        0.198 s           0.198 s
  | Total energy evaluation                     :        0.001 s           0.001 s

  Partial memory accounting:
  | Current value for overall tracked memory usage:
  |   Minimum:        8.543 MB (on task  0)
  |   Maximum:        8.611 MB (on task  1)
  |   Average:        8.560 MB
  | Peak value for overall tracked memory usage:
  |   Minimum:       34.710 MB (on task 10 after allocating gradient_basis_wave)
  |   Maximum:       36.299 MB (on task  9 after allocating gradient_basis_wave)
  |   Average:       35.508 MB
  | Largest tracked array allocation so far:
  |   Minimum:       16.531 MB (hamiltonian_shell on task 10)
  |   Maximum:       17.766 MB (hamiltonian_shell on task  9)
  |   Average:       17.138 MB
  Note:  These values currently only include a subset of arrays which are explicitly tracked.
  The "true" memory usage will be greater.
------------------------------------------------------------

------------------------------------------------------------
          Begin self-consistency iteration #    8

  Date     :  20220214, Time     :  214621.108
------------------------------------------------------------
  Pulay mixing of updated and previous charge densities.
  Renormalizing the density to the exact electron count on the 3D integration grid.
  | Formal number of electrons (from input files) :      72.0000000000
  | Integrated number of electrons on 3D grid     :      72.0000428806
  | Charge integration error                      :       0.0000428806
  | Normalization factor for density and gradient :       0.9999994044

  Evaluating partitioned Hartree potential by multipole expansion.
  | Original multipole sum: apparent total charge =  -0.231711E-13
  | Sum of charges compensated after spline to logarithmic grids =   0.311492E-06
  | Analytical far-field extrapolation by fixed multipoles:
  | Hartree multipole sum: apparent total charge =  -0.238106E-13
  Summing up the Hartree potential.
  Time summed over all CPUs for potential: real work        4.739 s, elapsed        4.916 s
  | RMS charge density error from multipole expansion :   0.805601E-02
  | Average real-space part of the electrostatic potential :      0.54259625 eV

  Integrating Hamiltonian matrix: batch-based integration.
  Time summed over all CPUs for integration: real work       15.044 s, elapsed       15.729 s

  Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the (modified) LAPACK eigensolver.
  Starting LAPACK eigensolver
  Finished Cholesky decomposition
  | Time :     0.001 s
  Finished transformation to standard eigenproblem
  | Time :     0.000 s
  Finished solving standard eigenproblem
  | Time :     0.001 s
  Finished back-transformation of eigenvectors
  | Time :     0.000 s

  Obtaining occupation numbers and chemical potential using ELSI.
  | Chemical potential (Fermi level):    -7.02613381 eV
  What follows are estimated values for band gap, HOMO, LUMO, etc.
  | They are estimated on a discrete k-point grid and not necessarily exact.
  | For converged numbers, create a DOS and/or band structure plot on a denser k-grid.

  Highest occupied state (VBM) at     -8.62306631 eV (relative to internal zero)
  | Occupation number:      2.00000000
  | K-point:       1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)

  Lowest unoccupied state (CBM) at    -6.60540608 eV (relative to internal zero)
  | Occupation number:      0.00000000
  | K-point:     667 at    0.500000    0.500000    0.000000 (in units of recip. lattice)

  ESTIMATED overall HOMO-LUMO gap:      2.01766022 eV between HOMO at k-point 1 and LUMO at k-point 667
  | This appears to be an indirect band gap.
  | Smallest direct gap :      2.10464857 eV for k_point 667 at    0.500000    0.500000    0.000000 (in units of recip. lattice)
  The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid,
  this system is most likely an insulator or a semiconductor.

  Total energy components:
  | Sum of eigenvalues            :       -5397.78335412 Ha     -146881.15829662 eV
  | XC energy correction          :        -221.02295462 Ha       -6014.34060157 eV
  | XC potential correction       :         290.42998101 Ha        7903.00188354 eV
  | Free-atom electrostatic energy:       -3341.40587173 Ha      -90924.27994633 eV
  | Hartree energy correction     :          -0.36047523 Ha          -9.80902999 eV
  | Entropy correction            :          -0.00000000 Ha          -0.00000000 eV
  | ---------------------------
  | Total energy                  :       -8670.14267469 Ha     -235926.58599097 eV
  | Total energy, T -> 0          :       -8670.14267469 Ha     -235926.58599097 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :       -8670.14267469 Ha     -235926.58599097 eV

  Derived energy quantities:
  | Kinetic energy                :        9141.03697980 Ha      248740.27198604 eV
  | Electrostatic energy          :      -17590.15669987 Ha     -478652.51737544 eV
  | Energy correction for multipole
  | error in Hartree potential    :           0.00188147 Ha           0.05119749 eV
  | Sum of eigenvalues per atom                           :      -73440.57914831 eV
  | Total energy (T->0) per atom                          :     -117963.29299549 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy per atom                       :     -117963.29299549 eV
  Evaluating new KS density using the density matrix
  Evaluating density matrix
  Time summed over all CPUs for getting density from density matrix: real work       22.807 s, elapsed       23.547 s
  Integration grid: deviation in total charge (<rho> - N_e) =   4.703793E-12

  Self-consistency convergence accuracy:
  | Change of charge density      :  0.1096E-02
  | Change of sum of eigenvalues  :  0.2245E+00 eV
  | Change of total energy        : -0.1213E-04 eV


------------------------------------------------------------
  End self-consistency iteration #     8       :  max(cpu_time)    wall_clock(cpu1)
  | Time for this iteration                     :        3.117 s           3.117 s
  | Charge density update                       :        1.530 s           1.531 s
  | Density mixing & preconditioning            :        0.084 s           0.084 s
  | Hartree multipole update                    :        0.001 s           0.002 s
  | Hartree multipole summation                 :        0.311 s           0.311 s
  | Integration                                 :        0.990 s           0.990 s
  | Solution of K.-S. eqns.                     :        0.198 s           0.198 s
  | Total energy evaluation                     :        0.001 s           0.001 s

  Partial memory accounting:
  | Current value for overall tracked memory usage:
  |   Minimum:        8.543 MB (on task  0)
  |   Maximum:        8.611 MB (on task  1)
  |   Average:        8.560 MB
  | Peak value for overall tracked memory usage:
  |   Minimum:       34.710 MB (on task 10 after allocating gradient_basis_wave)
  |   Maximum:       36.299 MB (on task  9 after allocating gradient_basis_wave)
  |   Average:       35.508 MB
  | Largest tracked array allocation so far:
  |   Minimum:       16.531 MB (hamiltonian_shell on task 10)
  |   Maximum:       17.766 MB (hamiltonian_shell on task  9)
  |   Average:       17.138 MB
  Note:  These values currently only include a subset of arrays which are explicitly tracked.
  The "true" memory usage will be greater.
------------------------------------------------------------

------------------------------------------------------------
          Begin self-consistency iteration #    9

  Date     :  20220214, Time     :  214624.225
------------------------------------------------------------
  Pulay mixing of updated and previous charge densities.
  Renormalizing the density to the exact electron count on the 3D integration grid.
  | Formal number of electrons (from input files) :      72.0000000000
  | Integrated number of electrons on 3D grid     :      72.0000705692
  | Charge integration error                      :       0.0000705692
  | Normalization factor for density and gradient :       0.9999990199

  Evaluating partitioned Hartree potential by multipole expansion.
  | Original multipole sum: apparent total charge =   0.204161E-14
  | Sum of charges compensated after spline to logarithmic grids =   0.310863E-06
  | Analytical far-field extrapolation by fixed multipoles:
  | Hartree multipole sum: apparent total charge =   0.154966E-14
  Summing up the Hartree potential.
  Time summed over all CPUs for potential: real work        4.702 s, elapsed        4.899 s
  | RMS charge density error from multipole expansion :   0.803335E-02
  | Average real-space part of the electrostatic potential :      0.54118032 eV

  Integrating Hamiltonian matrix: batch-based integration.
  Time summed over all CPUs for integration: real work       14.993 s, elapsed       15.694 s

  Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the (modified) LAPACK eigensolver.
  Starting LAPACK eigensolver
  Finished Cholesky decomposition
  | Time :     0.001 s
  Finished transformation to standard eigenproblem
  | Time :     0.000 s
  Finished solving standard eigenproblem
  | Time :     0.001 s
  Finished back-transformation of eigenvectors
  | Time :     0.000 s

  Obtaining occupation numbers and chemical potential using ELSI.
  | Chemical potential (Fermi level):    -7.02683861 eV
  What follows are estimated values for band gap, HOMO, LUMO, etc.
  | They are estimated on a discrete k-point grid and not necessarily exact.
  | For converged numbers, create a DOS and/or band structure plot on a denser k-grid.

  Highest occupied state (VBM) at     -8.62538267 eV (relative to internal zero)
  | Occupation number:      2.00000000
  | K-point:       1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)

  Lowest unoccupied state (CBM) at    -6.60614160 eV (relative to internal zero)
  | Occupation number:      0.00000000
  | K-point:     667 at    0.500000    0.500000    0.000000 (in units of recip. lattice)

  ESTIMATED overall HOMO-LUMO gap:      2.01924107 eV between HOMO at k-point 1 and LUMO at k-point 667
  | This appears to be an indirect band gap.
  | Smallest direct gap :      2.10611950 eV for k_point 667 at    0.500000    0.500000    0.000000 (in units of recip. lattice)
  The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid,
  this system is most likely an insulator or a semiconductor.

  Total energy components:
  | Sum of eigenvalues            :       -5397.78134088 Ha     -146881.10351364 eV
  | XC energy correction          :        -221.02290247 Ha       -6014.33918238 eV
  | XC potential correction       :         290.42991937 Ha        7903.00020622 eV
  | Free-atom electrostatic energy:       -3341.40587173 Ha      -90924.27994633 eV
  | Hartree energy correction     :          -0.36247850 Ha          -9.86354192 eV
  | Entropy correction            :          -0.00000000 Ha          -0.00000000 eV
  | ---------------------------
  | Total energy                  :       -8670.14267422 Ha     -235926.58597806 eV
  | Total energy, T -> 0          :       -8670.14267422 Ha     -235926.58597806 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :       -8670.14267422 Ha     -235926.58597806 eV

  Derived energy quantities:
  | Kinetic energy                :        9141.04275766 Ha      248740.42920952 eV
  | Electrostatic energy          :      -17590.16252941 Ha     -478652.67600520 eV
  | Energy correction for multipole
  | error in Hartree potential    :           0.00187588 Ha           0.05104532 eV
  | Sum of eigenvalues per atom                           :      -73440.55175682 eV
  | Total energy (T->0) per atom                          :     -117963.29298903 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy per atom                       :     -117963.29298903 eV
  Evaluating new KS density using the density matrix
  Evaluating density matrix
  Time summed over all CPUs for getting density from density matrix: real work       22.765 s, elapsed       23.510 s
  Integration grid: deviation in total charge (<rho> - N_e) =   4.718004E-12

  Self-consistency convergence accuracy:
  | Change of charge density      :  0.2488E-03
  | Change of sum of eigenvalues  :  0.5478E-01 eV
  | Change of total energy        :  0.1291E-04 eV


------------------------------------------------------------
  End self-consistency iteration #     9       :  max(cpu_time)    wall_clock(cpu1)
  | Time for this iteration                     :        3.112 s           3.112 s
  | Charge density update                       :        1.527 s           1.528 s
  | Density mixing & preconditioning            :        0.086 s           0.085 s
  | Hartree multipole update                    :        0.002 s           0.002 s
  | Hartree multipole summation                 :        0.310 s           0.310 s
  | Integration                                 :        0.988 s           0.988 s
  | Solution of K.-S. eqns.                     :        0.198 s           0.198 s
  | Total energy evaluation                     :        0.001 s           0.001 s

  Partial memory accounting:
  | Current value for overall tracked memory usage:
  |   Minimum:        8.543 MB (on task  0)
  |   Maximum:        8.611 MB (on task  1)
  |   Average:        8.560 MB
  | Peak value for overall tracked memory usage:
  |   Minimum:       34.710 MB (on task 10 after allocating gradient_basis_wave)
  |   Maximum:       36.299 MB (on task  9 after allocating gradient_basis_wave)
  |   Average:       35.508 MB
  | Largest tracked array allocation so far:
  |   Minimum:       16.531 MB (hamiltonian_shell on task 10)
  |   Maximum:       17.766 MB (hamiltonian_shell on task  9)
  |   Average:       17.138 MB
  Note:  These values currently only include a subset of arrays which are explicitly tracked.
  The "true" memory usage will be greater.
------------------------------------------------------------

------------------------------------------------------------
          Begin self-consistency iteration #   10

  Date     :  20220214, Time     :  214627.337
------------------------------------------------------------
  Pulay mixing of updated and previous charge densities.
  Renormalizing the density to the exact electron count on the 3D integration grid.
  | Formal number of electrons (from input files) :      72.0000000000
  | Integrated number of electrons on 3D grid     :      72.0000030379
  | Charge integration error                      :       0.0000030379
  | Normalization factor for density and gradient :       0.9999999578

  Evaluating partitioned Hartree potential by multipole expansion.
  | Original multipole sum: apparent total charge =   0.402173E-13
  | Sum of charges compensated after spline to logarithmic grids =   0.311060E-06
  | Analytical far-field extrapolation by fixed multipoles:
  | Hartree multipole sum: apparent total charge =   0.398729E-13
  Summing up the Hartree potential.
  Time summed over all CPUs for potential: real work        4.750 s, elapsed        4.915 s
  | RMS charge density error from multipole expansion :   0.803413E-02
  | Average real-space part of the electrostatic potential :      0.54125217 eV

  Integrating Hamiltonian matrix: batch-based integration.
  Time summed over all CPUs for integration: real work       14.989 s, elapsed       15.694 s

  Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the (modified) LAPACK eigensolver.
  Starting LAPACK eigensolver
  Finished Cholesky decomposition
  | Time :     0.000 s
  Finished transformation to standard eigenproblem
  | Time :     0.000 s
  Finished solving standard eigenproblem
  | Time :     0.002 s
  Finished back-transformation of eigenvectors
  | Time :     0.000 s

  Obtaining occupation numbers and chemical potential using ELSI.
  | Chemical potential (Fermi level):    -7.02688699 eV
  What follows are estimated values for band gap, HOMO, LUMO, etc.
  | They are estimated on a discrete k-point grid and not necessarily exact.
  | For converged numbers, create a DOS and/or band structure plot on a denser k-grid.

  Highest occupied state (VBM) at     -8.62518540 eV (relative to internal zero)
  | Occupation number:      2.00000000
  | K-point:       1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)

  Lowest unoccupied state (CBM) at    -6.60611749 eV (relative to internal zero)
  | Occupation number:      0.00000000
  | K-point:     667 at    0.500000    0.500000    0.000000 (in units of recip. lattice)

  ESTIMATED overall HOMO-LUMO gap:      2.01906791 eV between HOMO at k-point 1 and LUMO at k-point 667
  | This appears to be an indirect band gap.
  | Smallest direct gap :      2.10595847 eV for k_point 667 at    0.500000    0.500000    0.000000 (in units of recip. lattice)
  The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid,
  this system is most likely an insulator or a semiconductor.

  Total energy components:
  | Sum of eigenvalues            :       -5397.78113823 Ha     -146881.09799935 eV
  | XC energy correction          :        -221.02292619 Ha       -6014.33982797 eV
  | XC potential correction       :         290.42994967 Ha        7903.00103066 eV
  | Free-atom electrostatic energy:       -3341.40587173 Ha      -90924.27994633 eV
  | Hartree energy correction     :          -0.36268775 Ha          -9.86923592 eV
  | Entropy correction            :          -0.00000000 Ha          -0.00000000 eV
  | ---------------------------
  | Total energy                  :       -8670.14267425 Ha     -235926.58597891 eV
  | Total energy, T -> 0          :       -8670.14267425 Ha     -235926.58597891 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :       -8670.14267425 Ha     -235926.58597891 eV

  Derived energy quantities:
  | Kinetic energy                :        9141.04310193 Ha      248740.43857772 eV
  | Electrostatic energy          :      -17590.16284999 Ha     -478652.68472867 eV
  | Energy correction for multipole
  | error in Hartree potential    :           0.00187603 Ha           0.05104939 eV
  | Sum of eigenvalues per atom                           :      -73440.54899968 eV
  | Total energy (T->0) per atom                          :     -117963.29298946 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy per atom                       :     -117963.29298946 eV
  Evaluating new KS density using the density matrix
  Evaluating density matrix
  Time summed over all CPUs for getting density from density matrix: real work       22.836 s, elapsed       23.537 s
  Integration grid: deviation in total charge (<rho> - N_e) =   4.661160E-12

  Self-consistency convergence accuracy:
  | Change of charge density      :  0.1228E-03
  | Change of sum of eigenvalues  :  0.5514E-02 eV
  | Change of total energy        : -0.8502E-06 eV


------------------------------------------------------------
  End self-consistency iteration #    10       :  max(cpu_time)    wall_clock(cpu1)
  | Time for this iteration                     :        3.113 s           3.113 s
  | Charge density update                       :        1.530 s           1.530 s
  | Density mixing & preconditioning            :        0.084 s           0.084 s
  | Hartree multipole update                    :        0.002 s           0.001 s
  | Hartree multipole summation                 :        0.311 s           0.312 s
  | Integration                                 :        0.988 s           0.988 s
  | Solution of K.-S. eqns.                     :        0.197 s           0.197 s
  | Total energy evaluation                     :        0.001 s           0.001 s

  Partial memory accounting:
  | Current value for overall tracked memory usage:
  |   Minimum:        8.543 MB (on task  0)
  |   Maximum:        8.611 MB (on task  1)
  |   Average:        8.560 MB
  | Peak value for overall tracked memory usage:
  |   Minimum:       34.710 MB (on task 10 after allocating gradient_basis_wave)
  |   Maximum:       36.299 MB (on task  9 after allocating gradient_basis_wave)
  |   Average:       35.508 MB
  | Largest tracked array allocation so far:
  |   Minimum:       16.531 MB (hamiltonian_shell on task 10)
  |   Maximum:       17.766 MB (hamiltonian_shell on task  9)
  |   Average:       17.138 MB
  Note:  These values currently only include a subset of arrays which are explicitly tracked.
  The "true" memory usage will be greater.
------------------------------------------------------------

------------------------------------------------------------
          Begin self-consistency iteration #   11

  Date     :  20220214, Time     :  214630.450
------------------------------------------------------------
  Pulay mixing of updated and previous charge densities.
  Renormalizing the density to the exact electron count on the 3D integration grid.
  | Formal number of electrons (from input files) :      72.0000000000
  | Integrated number of electrons on 3D grid     :      71.9999971370
  | Charge integration error                      :      -0.0000028630
  | Normalization factor for density and gradient :       1.0000000398

  Evaluating partitioned Hartree potential by multipole expansion.
  | Original multipole sum: apparent total charge =  -0.215722E-13
  | Sum of charges compensated after spline to logarithmic grids =   0.316749E-06
  | Analytical far-field extrapolation by fixed multipoles:
  | Hartree multipole sum: apparent total charge =  -0.215722E-13
  Summing up the Hartree potential.
  Time summed over all CPUs for potential: real work        4.689 s, elapsed        4.898 s
  | RMS charge density error from multipole expansion :   0.802869E-02
  | Average real-space part of the electrostatic potential :      0.54112181 eV

  Integrating Hamiltonian matrix: batch-based integration.
  Time summed over all CPUs for integration: real work       15.006 s, elapsed       15.704 s

  Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the (modified) LAPACK eigensolver.
  Starting LAPACK eigensolver
  Finished Cholesky decomposition
  | Time :     0.000 s
  Finished transformation to standard eigenproblem
  | Time :     0.000 s
  Finished solving standard eigenproblem
  | Time :     0.002 s
  Finished back-transformation of eigenvectors
  | Time :     0.000 s

  Obtaining occupation numbers and chemical potential using ELSI.
  | Chemical potential (Fermi level):    -7.02678903 eV
  What follows are estimated values for band gap, HOMO, LUMO, etc.
  | They are estimated on a discrete k-point grid and not necessarily exact.
  | For converged numbers, create a DOS and/or band structure plot on a denser k-grid.

  Highest occupied state (VBM) at     -8.62533435 eV (relative to internal zero)
  | Occupation number:      2.00000000
  | K-point:       1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)

  Lowest unoccupied state (CBM) at    -6.60618504 eV (relative to internal zero)
  | Occupation number:      0.00000000
  | K-point:     620 at    0.500000    0.000000    0.500000 (in units of recip. lattice)

  ESTIMATED overall HOMO-LUMO gap:      2.01914931 eV between HOMO at k-point 1 and LUMO at k-point 620
  | This appears to be an indirect band gap.
  | Smallest direct gap :      2.10603437 eV for k_point 667 at    0.500000    0.500000    0.000000 (in units of recip. lattice)
  The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid,
  this system is most likely an insulator or a semiconductor.

  Total energy components:
  | Sum of eigenvalues            :       -5397.78086382 Ha     -146881.09053223 eV
  | XC energy correction          :        -221.02291870 Ha       -6014.33962400 eV
  | XC potential correction       :         290.42994097 Ha        7903.00079416 eV
  | Free-atom electrostatic energy:       -3341.40587173 Ha      -90924.27994633 eV
  | Hartree energy correction     :          -0.36296101 Ha          -9.87667151 eV
  | Entropy correction            :          -0.00000000 Ha          -0.00000000 eV
  | ---------------------------
  | Total energy                  :       -8670.14267429 Ha     -235926.58597991 eV
  | Total energy, T -> 0          :       -8670.14267429 Ha     -235926.58597991 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :       -8670.14267429 Ha     -235926.58597991 eV

  Derived energy quantities:
  | Kinetic energy                :        9141.04310576 Ha      248740.43868186 eV
  | Electrostatic energy          :      -17590.16286135 Ha     -478652.68503777 eV
  | Energy correction for multipole
  | error in Hartree potential    :           0.00187510 Ha           0.05102416 eV
  | Sum of eigenvalues per atom                           :      -73440.54526611 eV
  | Total energy (T->0) per atom                          :     -117963.29298995 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy per atom                       :     -117963.29298995 eV
  Evaluating new KS density using the density matrix
  Evaluating density matrix
  Time summed over all CPUs for getting density from density matrix: real work       22.798 s, elapsed       23.508 s
  Integration grid: deviation in total charge (<rho> - N_e) =   4.718004E-12

  Self-consistency convergence accuracy:
  | Change of charge density      :  0.3027E-04
  | Change of sum of eigenvalues  :  0.7467E-02 eV
  | Change of total energy        : -0.9964E-06 eV


------------------------------------------------------------
  End self-consistency iteration #    11       :  max(cpu_time)    wall_clock(cpu1)
  | Time for this iteration                     :        3.110 s           3.111 s
  | Charge density update                       :        1.527 s           1.527 s
  | Density mixing & preconditioning            :        0.084 s           0.084 s
  | Hartree multipole update                    :        0.002 s           0.002 s
  | Hartree multipole summation                 :        0.310 s           0.310 s
  | Integration                                 :        0.989 s           0.989 s
  | Solution of K.-S. eqns.                     :        0.197 s           0.197 s
  | Total energy evaluation                     :        0.001 s           0.001 s

  Partial memory accounting:
  | Current value for overall tracked memory usage:
  |   Minimum:        8.543 MB (on task  0)
  |   Maximum:        8.611 MB (on task  1)
  |   Average:        8.560 MB
  | Peak value for overall tracked memory usage:
  |   Minimum:       34.710 MB (on task 10 after allocating gradient_basis_wave)
  |   Maximum:       36.299 MB (on task  9 after allocating gradient_basis_wave)
  |   Average:       35.508 MB
  | Largest tracked array allocation so far:
  |   Minimum:       16.531 MB (hamiltonian_shell on task 10)
  |   Maximum:       17.766 MB (hamiltonian_shell on task  9)
  |   Average:       17.138 MB
  Note:  These values currently only include a subset of arrays which are explicitly tracked.
  The "true" memory usage will be greater.
------------------------------------------------------------

------------------------------------------------------------
          Begin self-consistency iteration #   12

  Date     :  20220214, Time     :  214633.561
------------------------------------------------------------
  Pulay mixing of updated and previous charge densities.
  Renormalizing the density to the exact electron count on the 3D integration grid.
  | Formal number of electrons (from input files) :      72.0000000000
  | Integrated number of electrons on 3D grid     :      71.9999982405
  | Charge integration error                      :      -0.0000017595
  | Normalization factor for density and gradient :       1.0000000244

  Evaluating partitioned Hartree potential by multipole expansion.
  | Original multipole sum: apparent total charge =   0.437840E-14
  | Sum of charges compensated after spline to logarithmic grids =   0.317443E-06
  | Analytical far-field extrapolation by fixed multipoles:
  | Hartree multipole sum: apparent total charge =   0.450139E-14
  Summing up the Hartree potential.
  Time summed over all CPUs for potential: real work        4.765 s, elapsed        4.929 s
  | RMS charge density error from multipole expansion :   0.802800E-02
  | Average real-space part of the electrostatic potential :      0.54109721 eV

  Integrating Hamiltonian matrix: batch-based integration.
  Time summed over all CPUs for integration: real work       14.996 s, elapsed       15.701 s

  Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the (modified) LAPACK eigensolver.
  Starting LAPACK eigensolver
  Finished Cholesky decomposition
  | Time :     0.000 s
  Finished transformation to standard eigenproblem
  | Time :     0.000 s
  Finished solving standard eigenproblem
  | Time :     0.002 s
  Finished back-transformation of eigenvectors
  | Time :     0.000 s

  Obtaining occupation numbers and chemical potential using ELSI.
  | Chemical potential (Fermi level):    -7.02680022 eV
  What follows are estimated values for band gap, HOMO, LUMO, etc.
  | They are estimated on a discrete k-point grid and not necessarily exact.
  | For converged numbers, create a DOS and/or band structure plot on a denser k-grid.

  Highest occupied state (VBM) at     -8.62537125 eV (relative to internal zero)
  | Occupation number:      2.00000000
  | K-point:       1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)

  Lowest unoccupied state (CBM) at    -6.60619876 eV (relative to internal zero)
  | Occupation number:      0.00000000
  | K-point:     620 at    0.500000    0.000000    0.500000 (in units of recip. lattice)

  ESTIMATED overall HOMO-LUMO gap:      2.01917249 eV between HOMO at k-point 1 and LUMO at k-point 620
  | This appears to be an indirect band gap.
  | Smallest direct gap :      2.10605643 eV for k_point 620 at    0.500000    0.000000    0.500000 (in units of recip. lattice)
  The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid,
  this system is most likely an insulator or a semiconductor.

  Total energy components:
  | Sum of eigenvalues            :       -5397.78095675 Ha     -146881.09306098 eV
  | XC energy correction          :        -221.02291253 Ha       -6014.33945622 eV
  | XC potential correction       :         290.42993310 Ha        7903.00057983 eV
  | Free-atom electrostatic energy:       -3341.40587173 Ha      -90924.27994633 eV
  | Hartree energy correction     :          -0.36286635 Ha          -9.87409590 eV
  | Entropy correction            :          -0.00000000 Ha          -0.00000000 eV
  | ---------------------------
  | Total energy                  :       -8670.14267428 Ha     -235926.58597962 eV
  | Total energy, T -> 0          :       -8670.14267428 Ha     -235926.58597962 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :       -8670.14267428 Ha     -235926.58597962 eV

  Derived energy quantities:
  | Kinetic energy                :        9141.04302172 Ha      248740.43639494 eV
  | Electrostatic energy          :      -17590.16278346 Ha     -478652.68291833 eV
  | Energy correction for multipole
  | error in Hartree potential    :           0.00187501 Ha           0.05102172 eV
  | Sum of eigenvalues per atom                           :      -73440.54653049 eV
  | Total energy (T->0) per atom                          :     -117963.29298981 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy per atom                       :     -117963.29298981 eV
  Evaluating new KS density using the density matrix
  Evaluating density matrix
  Time summed over all CPUs for getting density from density matrix: real work       22.781 s, elapsed       23.497 s
  Integration grid: deviation in total charge (<rho> - N_e) =   4.746425E-12

  Self-consistency convergence accuracy:
  | Change of charge density      :  0.5027E-04
  | Change of sum of eigenvalues  : -0.2529E-02 eV
  | Change of total energy        :  0.2907E-06 eV


------------------------------------------------------------
  End self-consistency iteration #    12       :  max(cpu_time)    wall_clock(cpu1)
  | Time for this iteration                     :        3.111 s           3.111 s
  | Charge density update                       :        1.526 s           1.526 s
  | Density mixing & preconditioning            :        0.084 s           0.083 s
  | Hartree multipole update                    :        0.002 s           0.002 s
  | Hartree multipole summation                 :        0.312 s           0.312 s
  | Integration                                 :        0.988 s           0.989 s
  | Solution of K.-S. eqns.                     :        0.197 s           0.197 s
  | Total energy evaluation                     :        0.001 s           0.001 s

  Partial memory accounting:
  | Current value for overall tracked memory usage:
  |   Minimum:        8.543 MB (on task  0)
  |   Maximum:        8.611 MB (on task  1)
  |   Average:        8.560 MB
  | Peak value for overall tracked memory usage:
  |   Minimum:       34.710 MB (on task 10 after allocating gradient_basis_wave)
  |   Maximum:       36.299 MB (on task  9 after allocating gradient_basis_wave)
  |   Average:       35.508 MB
  | Largest tracked array allocation so far:
  |   Minimum:       16.531 MB (hamiltonian_shell on task 10)
  |   Maximum:       17.766 MB (hamiltonian_shell on task  9)
  |   Average:       17.138 MB
  Note:  These values currently only include a subset of arrays which are explicitly tracked.
  The "true" memory usage will be greater.
------------------------------------------------------------

------------------------------------------------------------
          Begin self-consistency iteration #   13

  Date     :  20220214, Time     :  214636.672
------------------------------------------------------------
  Pulay mixing of updated and previous charge densities.
  Renormalizing the density to the exact electron count on the 3D integration grid.
  | Formal number of electrons (from input files) :      72.0000000000
  | Integrated number of electrons on 3D grid     :      72.0000004545
  | Charge integration error                      :       0.0000004545
  | Normalization factor for density and gradient :       0.9999999937

  Evaluating partitioned Hartree potential by multipole expansion.
  | Original multipole sum: apparent total charge =  -0.516553E-14
  | Sum of charges compensated after spline to logarithmic grids =   0.317575E-06
  | Analytical far-field extrapolation by fixed multipoles:
  | Hartree multipole sum: apparent total charge =  -0.541150E-14
  Summing up the Hartree potential.
  Time summed over all CPUs for potential: real work        4.687 s, elapsed        4.900 s
  | RMS charge density error from multipole expansion :   0.802849E-02
  | Average real-space part of the electrostatic potential :      0.54114166 eV

  Integrating Hamiltonian matrix: batch-based integration.
  Time summed over all CPUs for integration: real work       14.989 s, elapsed       15.705 s

  Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the (modified) LAPACK eigensolver.
  Starting LAPACK eigensolver
  Finished Cholesky decomposition
  | Time :     0.000 s
  Finished transformation to standard eigenproblem
  | Time :     0.001 s
  Finished solving standard eigenproblem
  | Time :     0.001 s
  Finished back-transformation of eigenvectors
  | Time :     0.000 s

  Obtaining occupation numbers and chemical potential using ELSI.
  | Chemical potential (Fermi level):    -7.02680453 eV
  What follows are estimated values for band gap, HOMO, LUMO, etc.
  | They are estimated on a discrete k-point grid and not necessarily exact.
  | For converged numbers, create a DOS and/or band structure plot on a denser k-grid.

  Highest occupied state (VBM) at     -8.62526657 eV (relative to internal zero)
  | Occupation number:      2.00000000
  | K-point:       1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)

  Lowest unoccupied state (CBM) at    -6.60617787 eV (relative to internal zero)
  | Occupation number:      0.00000000
  | K-point:     620 at    0.500000    0.000000    0.500000 (in units of recip. lattice)

  ESTIMATED overall HOMO-LUMO gap:      2.01908870 eV between HOMO at k-point 1 and LUMO at k-point 620
  | This appears to be an indirect band gap.
  | Smallest direct gap :      2.10597817 eV for k_point 620 at    0.500000    0.000000    0.500000 (in units of recip. lattice)
  The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid,
  this system is most likely an insulator or a semiconductor.

  Total energy components:
  | Sum of eigenvalues            :       -5397.78080206 Ha     -146881.08885147 eV
  | XC energy correction          :        -221.02292502 Ha       -6014.33979607 eV
  | XC potential correction       :         290.42994907 Ha        7903.00101452 eV
  | Free-atom electrostatic energy:       -3341.40587173 Ha      -90924.27994633 eV
  | Hartree energy correction     :          -0.36302457 Ha          -9.87840107 eV
  | Entropy correction            :          -0.00000000 Ha          -0.00000000 eV
  | ---------------------------
  | Total energy                  :       -8670.14267431 Ha     -235926.58598043 eV
  | Total energy, T -> 0          :       -8670.14267431 Ha     -235926.58598043 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :       -8670.14267431 Ha     -235926.58598043 eV

  Derived energy quantities:
  | Kinetic energy                :        9141.04315568 Ha      248740.44004029 eV
  | Electrostatic energy          :      -17590.16290497 Ha     -478652.68622466 eV
  | Energy correction for multipole
  | error in Hartree potential    :           0.00187509 Ha           0.05102369 eV
  | Sum of eigenvalues per atom                           :      -73440.54442574 eV
  | Total energy (T->0) per atom                          :     -117963.29299022 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy per atom                       :     -117963.29299022 eV
  Evaluating new KS density using the density matrix
  Evaluating density matrix
  Time summed over all CPUs for getting density from density matrix: real work       22.766 s, elapsed       23.494 s
  Integration grid: deviation in total charge (<rho> - N_e) =   4.703793E-12

  Self-consistency convergence accuracy:
  | Change of charge density      :  0.1183E-04
  | Change of sum of eigenvalues  :  0.4210E-02 eV
  | Change of total energy        : -0.8184E-06 eV


------------------------------------------------------------
  End self-consistency iteration #    13       :  max(cpu_time)    wall_clock(cpu1)
  | Time for this iteration                     :        3.109 s           3.109 s
  | Charge density update                       :        1.526 s           1.526 s
  | Density mixing & preconditioning            :        0.083 s           0.083 s
  | Hartree multipole update                    :        0.002 s           0.002 s
  | Hartree multipole summation                 :        0.311 s           0.310 s
  | Integration                                 :        0.989 s           0.989 s
  | Solution of K.-S. eqns.                     :        0.197 s           0.197 s
  | Total energy evaluation                     :        0.001 s           0.001 s

  Partial memory accounting:
  | Current value for overall tracked memory usage:
  |   Minimum:        8.543 MB (on task  0)
  |   Maximum:        8.611 MB (on task  1)
  |   Average:        8.560 MB
  | Peak value for overall tracked memory usage:
  |   Minimum:       34.710 MB (on task 10 after allocating gradient_basis_wave)
  |   Maximum:       36.299 MB (on task  9 after allocating gradient_basis_wave)
  |   Average:       35.508 MB
  | Largest tracked array allocation so far:
  |   Minimum:       16.531 MB (hamiltonian_shell on task 10)
  |   Maximum:       17.766 MB (hamiltonian_shell on task  9)
  |   Average:       17.138 MB
  Note:  These values currently only include a subset of arrays which are explicitly tracked.
  The "true" memory usage will be greater.
------------------------------------------------------------

------------------------------------------------------------
          Begin self-consistency iteration #   14

  Date     :  20220214, Time     :  214639.781
------------------------------------------------------------
  Pulay mixing of updated and previous charge densities.
  Renormalizing the density to the exact electron count on the 3D integration grid.
  | Formal number of electrons (from input files) :      72.0000000000
  | Integrated number of electrons on 3D grid     :      71.9999999851
  | Charge integration error                      :      -0.0000000149
  | Normalization factor for density and gradient :       1.0000000002

  Evaluating partitioned Hartree potential by multipole expansion.
  | Original multipole sum: apparent total charge =   0.895358E-14
  | Sum of charges compensated after spline to logarithmic grids =   0.317551E-06
  | Analytical far-field extrapolation by fixed multipoles:
  | Hartree multipole sum: apparent total charge =   0.887978E-14
  Summing up the Hartree potential.
  Time summed over all CPUs for potential: real work        4.724 s, elapsed        4.911 s
  | RMS charge density error from multipole expansion :   0.802852E-02
  | Average real-space part of the electrostatic potential :      0.54114189 eV

  Integrating Hamiltonian matrix: batch-based integration.
  Time summed over all CPUs for integration: real work       14.983 s, elapsed       15.693 s

  Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the (modified) LAPACK eigensolver.
  Starting LAPACK eigensolver
  Finished Cholesky decomposition
  | Time :     0.000 s
  Finished transformation to standard eigenproblem
  | Time :     0.000 s
  Finished solving standard eigenproblem
  | Time :     0.002 s
  Finished back-transformation of eigenvectors
  | Time :     0.000 s

  Obtaining occupation numbers and chemical potential using ELSI.
  | Chemical potential (Fermi level):    -7.02680218 eV
  What follows are estimated values for band gap, HOMO, LUMO, etc.
  | They are estimated on a discrete k-point grid and not necessarily exact.
  | For converged numbers, create a DOS and/or band structure plot on a denser k-grid.

  Highest occupied state (VBM) at     -8.62526647 eV (relative to internal zero)
  | Occupation number:      2.00000000
  | K-point:       1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)

  Lowest unoccupied state (CBM) at    -6.60617748 eV (relative to internal zero)
  | Occupation number:      0.00000000
  | K-point:     620 at    0.500000    0.000000    0.500000 (in units of recip. lattice)

  ESTIMATED overall HOMO-LUMO gap:      2.01908900 eV between HOMO at k-point 1 and LUMO at k-point 620
  | This appears to be an indirect band gap.
  | Smallest direct gap :      2.10597843 eV for k_point 667 at    0.500000    0.500000    0.000000 (in units of recip. lattice)
  The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid,
  this system is most likely an insulator or a semiconductor.

  Total energy components:
  | Sum of eigenvalues            :       -5397.78079847 Ha     -146881.08875391 eV
  | XC energy correction          :        -221.02292507 Ha       -6014.33979748 eV
  | XC potential correction       :         290.42994913 Ha        7903.00101611 eV
  | Free-atom electrostatic energy:       -3341.40587173 Ha      -90924.27994633 eV
  | Hartree energy correction     :          -0.36302816 Ha          -9.87849882 eV
  | Entropy correction            :          -0.00000000 Ha          -0.00000000 eV
  | ---------------------------
  | Total energy                  :       -8670.14267431 Ha     -235926.58598043 eV
  | Total energy, T -> 0          :       -8670.14267431 Ha     -235926.58598043 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :       -8670.14267431 Ha     -235926.58598043 eV

  Derived energy quantities:
  | Kinetic energy                :        9141.04315026 Ha      248740.43989285 eV
  | Electrostatic energy          :      -17590.16289950 Ha     -478652.68607580 eV
  | Energy correction for multipole
  | error in Hartree potential    :           0.00187509 Ha           0.05102369 eV
  | Sum of eigenvalues per atom                           :      -73440.54437695 eV
  | Total energy (T->0) per atom                          :     -117963.29299021 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy per atom                       :     -117963.29299021 eV
  Evaluating new KS density using the density matrix
  Evaluating density matrix
  Time summed over all CPUs for getting density from density matrix: real work       22.734 s, elapsed       23.506 s
  Integration grid: deviation in total charge (<rho> - N_e) =   4.732215E-12

  Self-consistency convergence accuracy:
  | Change of charge density      :  0.1525E-05
  | Change of sum of eigenvalues  :  0.9757E-04 eV
  | Change of total energy        :  0.6039E-08 eV


------------------------------------------------------------
  End self-consistency iteration #    14       :  max(cpu_time)    wall_clock(cpu1)
  | Time for this iteration                     :        3.110 s           3.110 s
  | Charge density update                       :        1.526 s           1.526 s
  | Density mixing & preconditioning            :        0.084 s           0.084 s
  | Hartree multipole update                    :        0.002 s           0.002 s
  | Hartree multipole summation                 :        0.311 s           0.311 s
  | Integration                                 :        0.988 s           0.988 s
  | Solution of K.-S. eqns.                     :        0.198 s           0.197 s
  | Total energy evaluation                     :        0.001 s           0.001 s

  Partial memory accounting:
  | Current value for overall tracked memory usage:
  |   Minimum:        8.543 MB (on task  0)
  |   Maximum:        8.611 MB (on task  1)
  |   Average:        8.560 MB
  | Peak value for overall tracked memory usage:
  |   Minimum:       34.710 MB (on task 10 after allocating gradient_basis_wave)
  |   Maximum:       36.299 MB (on task  9 after allocating gradient_basis_wave)
  |   Average:       35.508 MB
  | Largest tracked array allocation so far:
  |   Minimum:       16.531 MB (hamiltonian_shell on task 10)
  |   Maximum:       17.766 MB (hamiltonian_shell on task  9)
  |   Average:       17.138 MB
  Note:  These values currently only include a subset of arrays which are explicitly tracked.
  The "true" memory usage will be greater.
------------------------------------------------------------

------------------------------------------------------------
          Begin self-consistency iteration #   15

  Date     :  20220214, Time     :  214642.891
------------------------------------------------------------
  Pulay mixing of updated and previous charge densities.
  Renormalizing the density to the exact electron count on the 3D integration grid.
  | Formal number of electrons (from input files) :      72.0000000000
  | Integrated number of electrons on 3D grid     :      71.9999999067
  | Charge integration error                      :      -0.0000000933
  | Normalization factor for density and gradient :       1.0000000013

  Evaluating partitioned Hartree potential by multipole expansion.
  | Original multipole sum: apparent total charge =  -0.589116E-13
  | Sum of charges compensated after spline to logarithmic grids =   0.317521E-06
  | Analytical far-field extrapolation by fixed multipoles:
  | Hartree multipole sum: apparent total charge =  -0.596495E-13
  Summing up the Hartree potential.
  Time summed over all CPUs for potential: real work        4.695 s, elapsed        4.907 s
  | RMS charge density error from multipole expansion :   0.802854E-02
  | Average real-space part of the electrostatic potential :      0.54114110 eV

  Integrating Hamiltonian matrix: batch-based integration.
  Time summed over all CPUs for integration: real work       15.013 s, elapsed       15.700 s

  Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the (modified) LAPACK eigensolver.
  Starting LAPACK eigensolver
  Finished Cholesky decomposition
  | Time :     0.000 s
  Finished transformation to standard eigenproblem
  | Time :     0.000 s
  Finished solving standard eigenproblem
  | Time :     0.002 s
  Finished back-transformation of eigenvectors
  | Time :     0.000 s

  Obtaining occupation numbers and chemical potential using ELSI.
  | Chemical potential (Fermi level):    -7.02680130 eV
  What follows are estimated values for band gap, HOMO, LUMO, etc.
  | They are estimated on a discrete k-point grid and not necessarily exact.
  | For converged numbers, create a DOS and/or band structure plot on a denser k-grid.

  Highest occupied state (VBM) at     -8.62526715 eV (relative to internal zero)
  | Occupation number:      2.00000000
  | K-point:       1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)

  Lowest unoccupied state (CBM) at    -6.60617815 eV (relative to internal zero)
  | Occupation number:      0.00000000
  | K-point:     667 at    0.500000    0.500000    0.000000 (in units of recip. lattice)

  ESTIMATED overall HOMO-LUMO gap:      2.01908900 eV between HOMO at k-point 1 and LUMO at k-point 667
  | This appears to be an indirect band gap.
  | Smallest direct gap :      2.10597840 eV for k_point 667 at    0.500000    0.500000    0.000000 (in units of recip. lattice)
  The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid,
  this system is most likely an insulator or a semiconductor.

  Total energy components:
  | Sum of eigenvalues            :       -5397.78080066 Ha     -146881.08881346 eV
  | XC energy correction          :        -221.02292492 Ha       -6014.33979320 eV
  | XC potential correction       :         290.42994893 Ha        7903.00101078 eV
  | Free-atom electrostatic energy:       -3341.40587173 Ha      -90924.27994633 eV
  | Hartree energy correction     :          -0.36302593 Ha          -9.87843820 eV
  | Entropy correction            :          -0.00000000 Ha          -0.00000000 eV
  | ---------------------------
  | Total energy                  :       -8670.14267431 Ha     -235926.58598041 eV
  | Total energy, T -> 0          :       -8670.14267431 Ha     -235926.58598041 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :       -8670.14267431 Ha     -235926.58598041 eV

  Derived energy quantities:
  | Kinetic energy                :        9141.04314268 Ha      248740.43968656 eV
  | Electrostatic energy          :      -17590.16289207 Ha     -478652.68587378 eV
  | Energy correction for multipole
  | error in Hartree potential    :           0.00187508 Ha           0.05102361 eV
  | Sum of eigenvalues per atom                           :      -73440.54440673 eV
  | Total energy (T->0) per atom                          :     -117963.29299021 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy per atom                       :     -117963.29299021 eV
  Evaluating new KS density using the density matrix
  Evaluating density matrix
  Time summed over all CPUs for getting density from density matrix: real work       22.742 s, elapsed       23.505 s
  Integration grid: deviation in total charge (<rho> - N_e) =   4.746425E-12

  Self-consistency convergence accuracy:
  | Change of charge density      :  0.1353E-05
  | Change of sum of eigenvalues  : -0.5955E-04 eV
  | Change of total energy        :  0.1584E-07 eV


------------------------------------------------------------
  End self-consistency iteration #    15       :  max(cpu_time)    wall_clock(cpu1)
  | Time for this iteration                     :        3.110 s           3.110 s
  | Charge density update                       :        1.527 s           1.526 s
  | Density mixing & preconditioning            :        0.084 s           0.084 s
  | Hartree multipole update                    :        0.002 s           0.001 s
  | Hartree multipole summation                 :        0.311 s           0.311 s
  | Integration                                 :        0.988 s           0.989 s
  | Solution of K.-S. eqns.                     :        0.197 s           0.197 s
  | Total energy evaluation                     :        0.001 s           0.001 s

  Partial memory accounting:
  | Current value for overall tracked memory usage:
  |   Minimum:        8.543 MB (on task  0)
  |   Maximum:        8.611 MB (on task  1)
  |   Average:        8.560 MB
  | Peak value for overall tracked memory usage:
  |   Minimum:       34.710 MB (on task 10 after allocating gradient_basis_wave)
  |   Maximum:       36.299 MB (on task  9 after allocating gradient_basis_wave)
  |   Average:       35.508 MB
  | Largest tracked array allocation so far:
  |   Minimum:       16.531 MB (hamiltonian_shell on task 10)
  |   Maximum:       17.766 MB (hamiltonian_shell on task  9)
  |   Average:       17.138 MB
  Note:  These values currently only include a subset of arrays which are explicitly tracked.
  The "true" memory usage will be greater.
------------------------------------------------------------

------------------------------------------------------------
          Begin self-consistency iteration #   16

  Date     :  20220214, Time     :  214646.001
------------------------------------------------------------
  Pulay mixing of updated and previous charge densities.
  Renormalizing the density to the exact electron count on the 3D integration grid.
  | Formal number of electrons (from input files) :      72.0000000000
  | Integrated number of electrons on 3D grid     :      71.9999999781
  | Charge integration error                      :      -0.0000000219
  | Normalization factor for density and gradient :       1.0000000003

  Evaluating partitioned Hartree potential by multipole expansion.
  | Original multipole sum: apparent total charge =   0.201701E-13
  | Sum of charges compensated after spline to logarithmic grids =   0.317493E-06
  | Analytical far-field extrapolation by fixed multipoles:
  | Hartree multipole sum: apparent total charge =   0.203669E-13
  Summing up the Hartree potential.
  Time summed over all CPUs for potential: real work        4.757 s, elapsed        4.918 s
  | RMS charge density error from multipole expansion :   0.802857E-02
  | Average real-space part of the electrostatic potential :      0.54114153 eV

  Integrating Hamiltonian matrix: batch-based integration.
  Time summed over all CPUs for integration: real work       14.987 s, elapsed       15.703 s

  Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the (modified) LAPACK eigensolver.
  Starting LAPACK eigensolver
  Finished Cholesky decomposition
  | Time :     0.001 s
  Finished transformation to standard eigenproblem
  | Time :     0.000 s
  Finished solving standard eigenproblem
  | Time :     0.001 s
  Finished back-transformation of eigenvectors
  | Time :     0.000 s

  Obtaining occupation numbers and chemical potential using ELSI.
  | Chemical potential (Fermi level):    -7.02679911 eV
  What follows are estimated values for band gap, HOMO, LUMO, etc.
  | They are estimated on a discrete k-point grid and not necessarily exact.
  | For converged numbers, create a DOS and/or band structure plot on a denser k-grid.

  Highest occupied state (VBM) at     -8.62526682 eV (relative to internal zero)
  | Occupation number:      2.00000000
  | K-point:       1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)

  Lowest unoccupied state (CBM) at    -6.60617756 eV (relative to internal zero)
  | Occupation number:      0.00000000
  | K-point:     667 at    0.500000    0.500000    0.000000 (in units of recip. lattice)

  ESTIMATED overall HOMO-LUMO gap:      2.01908927 eV between HOMO at k-point 1 and LUMO at k-point 667
  | This appears to be an indirect band gap.
  | Smallest direct gap :      2.10597865 eV for k_point 667 at    0.500000    0.500000    0.000000 (in units of recip. lattice)
  The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid,
  this system is most likely an insulator or a semiconductor.

  Total energy components:
  | Sum of eigenvalues            :       -5397.78079731 Ha     -146881.08872229 eV
  | XC energy correction          :        -221.02292498 Ha       -6014.33979490 eV
  | XC potential correction       :         290.42994900 Ha        7903.00101263 eV
  | Free-atom electrostatic energy:       -3341.40587173 Ha      -90924.27994633 eV
  | Hartree energy correction     :          -0.36302929 Ha          -9.87852951 eV
  | Entropy correction            :          -0.00000000 Ha          -0.00000000 eV
  | ---------------------------
  | Total energy                  :       -8670.14267431 Ha     -235926.58598041 eV
  | Total energy, T -> 0          :       -8670.14267431 Ha     -235926.58598041 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :       -8670.14267431 Ha     -235926.58598041 eV

  Derived energy quantities:
  | Kinetic energy                :        9141.04313813 Ha      248740.43956281 eV
  | Electrostatic energy          :      -17590.16288746 Ha     -478652.68574831 eV
  | Energy correction for multipole
  | error in Hartree potential    :           0.00187508 Ha           0.05102364 eV
  | Sum of eigenvalues per atom                           :      -73440.54436114 eV
  | Total energy (T->0) per atom                          :     -117963.29299020 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy per atom                       :     -117963.29299020 eV
  Evaluating new KS density using the density matrix
  Evaluating density matrix
  Time summed over all CPUs for getting density from density matrix: real work       22.761 s, elapsed       23.493 s
  Integration grid: deviation in total charge (<rho> - N_e) =   4.732215E-12

  Self-consistency convergence accuracy:
  | Change of charge density      :  0.1038E-05
  | Change of sum of eigenvalues  :  0.9117E-04 eV
  | Change of total energy        :  0.7623E-08 eV


------------------------------------------------------------
  End self-consistency iteration #    16       :  max(cpu_time)    wall_clock(cpu1)
  | Time for this iteration                     :        3.111 s           3.111 s
  | Charge density update                       :        1.527 s           1.527 s
  | Density mixing & preconditioning            :        0.083 s           0.084 s
  | Hartree multipole update                    :        0.002 s           0.001 s
  | Hartree multipole summation                 :        0.312 s           0.312 s
  | Integration                                 :        0.988 s           0.988 s
  | Solution of K.-S. eqns.                     :        0.198 s           0.198 s
  | Total energy evaluation                     :        0.001 s           0.001 s

  Partial memory accounting:
  | Current value for overall tracked memory usage:
  |   Minimum:        8.543 MB (on task  0)
  |   Maximum:        8.611 MB (on task  1)
  |   Average:        8.560 MB
  | Peak value for overall tracked memory usage:
  |   Minimum:       34.710 MB (on task 10 after allocating gradient_basis_wave)
  |   Maximum:       36.299 MB (on task  9 after allocating gradient_basis_wave)
  |   Average:       35.508 MB
  | Largest tracked array allocation so far:
  |   Minimum:       16.531 MB (hamiltonian_shell on task 10)
  |   Maximum:       17.766 MB (hamiltonian_shell on task  9)
  |   Average:       17.138 MB
  Note:  These values currently only include a subset of arrays which are explicitly tracked.
  The "true" memory usage will be greater.
------------------------------------------------------------

------------------------------------------------------------
          Begin self-consistency iteration #   17

  Date     :  20220214, Time     :  214649.112
------------------------------------------------------------
  Pulay mixing of updated and previous charge densities.
  Renormalizing the density to the exact electron count on the 3D integration grid.
  | Formal number of electrons (from input files) :      72.0000000000
  | Integrated number of electrons on 3D grid     :      71.9999999446
  | Charge integration error                      :      -0.0000000554
  | Normalization factor for density and gradient :       1.0000000008

  Evaluating partitioned Hartree potential by multipole expansion.
  | Original multipole sum: apparent total charge =   0.445465E-13
  | Sum of charges compensated after spline to logarithmic grids =   0.317473E-06
  | Analytical far-field extrapolation by fixed multipoles:
  | Hartree multipole sum: apparent total charge =   0.447433E-13
  Summing up the Hartree potential.
  Time summed over all CPUs for potential: real work        4.752 s, elapsed        4.913 s
  | RMS charge density error from multipole expansion :   0.802859E-02
  | Average real-space part of the electrostatic potential :      0.54114140 eV

  Integrating Hamiltonian matrix: batch-based integration.
  Time summed over all CPUs for integration: real work       14.998 s, elapsed       15.697 s

  Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the (modified) LAPACK eigensolver.
  Starting LAPACK eigensolver
  Finished Cholesky decomposition
  | Time :     0.000 s
  Finished transformation to standard eigenproblem
  | Time :     0.001 s
  Finished solving standard eigenproblem
  | Time :     0.001 s
  Finished back-transformation of eigenvectors
  | Time :     0.000 s

  Obtaining occupation numbers and chemical potential using ELSI.
  | Chemical potential (Fermi level):    -7.02679817 eV
  What follows are estimated values for band gap, HOMO, LUMO, etc.
  | They are estimated on a discrete k-point grid and not necessarily exact.
  | For converged numbers, create a DOS and/or band structure plot on a denser k-grid.

  Highest occupied state (VBM) at     -8.62526703 eV (relative to internal zero)
  | Occupation number:      2.00000000
  | K-point:       1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)

  Lowest unoccupied state (CBM) at    -6.60617757 eV (relative to internal zero)
  | Occupation number:      0.00000000
  | K-point:     667 at    0.500000    0.500000    0.000000 (in units of recip. lattice)

  ESTIMATED overall HOMO-LUMO gap:      2.01908946 eV between HOMO at k-point 1 and LUMO at k-point 667
  | This appears to be an indirect band gap.
  | Smallest direct gap :      2.10597881 eV for k_point 667 at    0.500000    0.500000    0.000000 (in units of recip. lattice)
  The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid,
  this system is most likely an insulator or a semiconductor.

  Total energy components:
  | Sum of eigenvalues            :       -5397.78079768 Ha     -146881.08873233 eV
  | XC energy correction          :        -221.02292490 Ha       -6014.33979279 eV
  | XC potential correction       :         290.42994890 Ha        7903.00100986 eV
  | Free-atom electrostatic energy:       -3341.40587173 Ha      -90924.27994633 eV
  | Hartree energy correction     :          -0.36302889 Ha          -9.87851880 eV
  | Entropy correction            :          -0.00000000 Ha          -0.00000000 eV
  | ---------------------------
  | Total energy                  :       -8670.14267431 Ha     -235926.58598040 eV
  | Total energy, T -> 0          :       -8670.14267431 Ha     -235926.58598040 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :       -8670.14267431 Ha     -235926.58598040 eV

  Derived energy quantities:
  | Kinetic energy                :        9141.04313258 Ha      248740.43941181 eV
  | Electrostatic energy          :      -17590.16288199 Ha     -478652.68559941 eV
  | Energy correction for multipole
  | error in Hartree potential    :           0.00187508 Ha           0.05102363 eV
  | Sum of eigenvalues per atom                           :      -73440.54436616 eV
  | Total energy (T->0) per atom                          :     -117963.29299020 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy per atom                       :     -117963.29299020 eV
  Evaluating new KS density using the density matrix
  Evaluating density matrix
  Time summed over all CPUs for getting density from density matrix: real work       22.763 s, elapsed       23.520 s
  Integration grid: deviation in total charge (<rho> - N_e) =   4.732215E-12

  Self-consistency convergence accuracy:
  | Change of charge density      :  0.2263E-05
  | Change of sum of eigenvalues  : -0.1004E-04 eV
  | Change of total energy        :  0.7326E-08 eV


------------------------------------------------------------
  End self-consistency iteration #    17       :  max(cpu_time)    wall_clock(cpu1)
  | Time for this iteration                     :        3.111 s           3.111 s
  | Charge density update                       :        1.528 s           1.528 s
  | Density mixing & preconditioning            :        0.083 s           0.083 s
  | Hartree multipole update                    :        0.001 s           0.002 s
  | Hartree multipole summation                 :        0.311 s           0.311 s
  | Integration                                 :        0.988 s           0.988 s
  | Solution of K.-S. eqns.                     :        0.198 s           0.198 s
  | Total energy evaluation                     :        0.001 s           0.001 s

  Partial memory accounting:
  | Current value for overall tracked memory usage:
  |   Minimum:        8.543 MB (on task  0)
  |   Maximum:        8.611 MB (on task  1)
  |   Average:        8.560 MB
  | Peak value for overall tracked memory usage:
  |   Minimum:       34.710 MB (on task 10 after allocating gradient_basis_wave)
  |   Maximum:       36.299 MB (on task  9 after allocating gradient_basis_wave)
  |   Average:       35.508 MB
  | Largest tracked array allocation so far:
  |   Minimum:       16.531 MB (hamiltonian_shell on task 10)
  |   Maximum:       17.766 MB (hamiltonian_shell on task  9)
  |   Average:       17.138 MB
  Note:  These values currently only include a subset of arrays which are explicitly tracked.
  The "true" memory usage will be greater.
------------------------------------------------------------

------------------------------------------------------------
          Begin self-consistency iteration #   18

  Date     :  20220214, Time     :  214652.223
------------------------------------------------------------
  Pulay mixing of updated and previous charge densities.
  Renormalizing the density to the exact electron count on the 3D integration grid.
  | Formal number of electrons (from input files) :      72.0000000000
  | Integrated number of electrons on 3D grid     :      71.9999999629
  | Charge integration error                      :      -0.0000000371
  | Normalization factor for density and gradient :       1.0000000005

  Evaluating partitioned Hartree potential by multipole expansion.
  | Original multipole sum: apparent total charge =  -0.695378E-13
  | Sum of charges compensated after spline to logarithmic grids =   0.317454E-06
  | Analytical far-field extrapolation by fixed multipoles:
  | Hartree multipole sum: apparent total charge =  -0.689229E-13
  Summing up the Hartree potential.
  Time summed over all CPUs for potential: real work        4.730 s, elapsed        4.905 s
  | RMS charge density error from multipole expansion :   0.802865E-02
  | Average real-space part of the electrostatic potential :      0.54114295 eV

  Integrating Hamiltonian matrix: batch-based integration.
  Time summed over all CPUs for integration: real work       14.996 s, elapsed       15.700 s

  Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the (modified) LAPACK eigensolver.
  Starting LAPACK eigensolver
  Finished Cholesky decomposition
  | Time :     0.000 s
  Finished transformation to standard eigenproblem
  | Time :     0.000 s
  Finished solving standard eigenproblem
  | Time :     0.001 s
  Finished back-transformation of eigenvectors
  | Time :     0.000 s

  Obtaining occupation numbers and chemical potential using ELSI.
  | Chemical potential (Fermi level):    -7.02679548 eV
  What follows are estimated values for band gap, HOMO, LUMO, etc.
  | They are estimated on a discrete k-point grid and not necessarily exact.
  | For converged numbers, create a DOS and/or band structure plot on a denser k-grid.

  Highest occupied state (VBM) at     -8.62526550 eV (relative to internal zero)
  | Occupation number:      2.00000000
  | K-point:       1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)

  Lowest unoccupied state (CBM) at    -6.60617578 eV (relative to internal zero)
  | Occupation number:      0.00000000
  | K-point:     667 at    0.500000    0.500000    0.000000 (in units of recip. lattice)

  ESTIMATED overall HOMO-LUMO gap:      2.01908972 eV between HOMO at k-point 1 and LUMO at k-point 667
  | This appears to be an indirect band gap.
  | Smallest direct gap :      2.10597908 eV for k_point 667 at    0.500000    0.500000    0.000000 (in units of recip. lattice)
  The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid,
  this system is most likely an insulator or a semiconductor.

  Total energy components:
  | Sum of eigenvalues            :       -5397.78079110 Ha     -146881.08855334 eV
  | XC energy correction          :        -221.02292510 Ha       -6014.33979816 eV
  | XC potential correction       :         290.42994912 Ha        7903.00101587 eV
  | Free-atom electrostatic energy:       -3341.40587173 Ha      -90924.27994633 eV
  | Hartree energy correction     :          -0.36303550 Ha          -9.87869845 eV
  | Entropy correction            :          -0.00000000 Ha          -0.00000000 eV
  | ---------------------------
  | Total energy                  :       -8670.14267431 Ha     -235926.58598041 eV
  | Total energy, T -> 0          :       -8670.14267431 Ha     -235926.58598041 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :       -8670.14267431 Ha     -235926.58598041 eV

  Derived energy quantities:
  | Kinetic energy                :        9141.04312963 Ha      248740.43933157 eV
  | Electrostatic energy          :      -17590.16287884 Ha     -478652.68551383 eV
  | Energy correction for multipole
  | error in Hartree potential    :           0.00187509 Ha           0.05102375 eV
  | Sum of eigenvalues per atom                           :      -73440.54427667 eV
  | Total energy (T->0) per atom                          :     -117963.29299020 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy per atom                       :     -117963.29299020 eV
  Preliminary charge convergence reached. Turning off preconditioner.

  Evaluating new KS density using the density matrix
  Evaluating density matrix
  Time summed over all CPUs for getting density from density matrix: real work       22.730 s, elapsed       23.502 s
  Integration grid: deviation in total charge (<rho> - N_e) =   4.703793E-12

  Self-consistency convergence accuracy:
  | Change of charge density      :  0.5992E-06
  | Change of sum of eigenvalues  :  0.1790E-03 eV
  | Change of total energy        : -0.1153E-07 eV

  Electronic self-consistency reached - switching on the force computation.

  Electronic self-consistency reached - switching on the analytical stress tensor computation.


------------------------------------------------------------
  End self-consistency iteration #    18       :  max(cpu_time)    wall_clock(cpu1)
  | Time for this iteration                     :        3.109 s           3.109 s
  | Charge density & force component update     :        1.526 s           1.526 s
  | Density mixing                              :        0.083 s           0.083 s
  | Hartree multipole update                    :        0.001 s           0.002 s
  | Hartree multipole summation                 :        0.311 s           0.311 s
  | Hartree pot. SCF incomplete forces          :        0.000 s           0.000 s
  | Integration                                 :        0.988 s           0.988 s
  | Solution of K.-S. eqns.                     :        0.197 s           0.197 s
  | Total energy evaluation                     :        0.001 s           0.001 s

  Partial memory accounting:
  | Current value for overall tracked memory usage:
  |   Minimum:        8.543 MB (on task  0)
  |   Maximum:        8.611 MB (on task  1)
  |   Average:        8.560 MB
  | Peak value for overall tracked memory usage:
  |   Minimum:       34.710 MB (on task 10 after allocating gradient_basis_wave)
  |   Maximum:       36.299 MB (on task  9 after allocating gradient_basis_wave)
  |   Average:       35.508 MB
  | Largest tracked array allocation so far:
  |   Minimum:       16.531 MB (hamiltonian_shell on task 10)
  |   Maximum:       17.766 MB (hamiltonian_shell on task  9)
  |   Average:       17.138 MB
  Note:  These values currently only include a subset of arrays which are explicitly tracked.
  The "true" memory usage will be greater.
------------------------------------------------------------

------------------------------------------------------------
          Begin self-consistency iteration #   19

  Date     :  20220214, Time     :  214655.332
------------------------------------------------------------
  Pulay mixing of updated and previous charge densities.
  Renormalizing the density to the exact electron count on the 3D integration grid.
  | Formal number of electrons (from input files) :      72.0000000000
  | Integrated number of electrons on 3D grid     :      72.0000000007
  | Charge integration error                      :       0.0000000007
  | Normalization factor for density and gradient :       1.0000000000

  Evaluating partitioned Hartree potential by multipole expansion.
  | Original multipole sum: apparent total charge =   0.393564E-14
  | Sum of charges compensated after spline to logarithmic grids =   0.317455E-06
  | Analytical far-field extrapolation by fixed multipoles:
  | Hartree multipole sum: apparent total charge =   0.371426E-14
  Summing up the Hartree potential.
  Time summed over all CPUs for potential: real work       23.227 s, elapsed       23.227 s
  | RMS charge density error from multipole expansion :   0.802865E-02
  | Average real-space part of the electrostatic potential :      0.54114296 eV

  Integrating Hamiltonian matrix: batch-based integration.
  Time summed over all CPUs for integration: real work       15.022 s, elapsed       15.767 s

  Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the (modified) LAPACK eigensolver.
  Starting LAPACK eigensolver
  Finished Cholesky decomposition
  | Time :     0.001 s
  Finished transformation to standard eigenproblem
  | Time :     0.000 s
  Finished solving standard eigenproblem
  | Time :     0.001 s
  Finished back-transformation of eigenvectors
  | Time :     0.000 s

  Obtaining occupation numbers and chemical potential using ELSI.
  | Chemical potential (Fermi level):    -7.02679546 eV
  What follows are estimated values for band gap, HOMO, LUMO, etc.
  | They are estimated on a discrete k-point grid and not necessarily exact.
  | For converged numbers, create a DOS and/or band structure plot on a denser k-grid.

  Highest occupied state (VBM) at     -8.62526545 eV (relative to internal zero)
  | Occupation number:      2.00000000
  | K-point:       1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)

  Lowest unoccupied state (CBM) at    -6.60617576 eV (relative to internal zero)
  | Occupation number:      0.00000000
  | K-point:     667 at    0.500000    0.500000    0.000000 (in units of recip. lattice)

  ESTIMATED overall HOMO-LUMO gap:      2.01908969 eV between HOMO at k-point 1 and LUMO at k-point 667
  | This appears to be an indirect band gap.
  | Smallest direct gap :      2.10597906 eV for k_point 667 at    0.500000    0.500000    0.000000 (in units of recip. lattice)
  The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid,
  this system is most likely an insulator or a semiconductor.

  Total energy components:
  | Sum of eigenvalues            :       -5397.78079085 Ha     -146881.08854645 eV
  | XC energy correction          :        -221.02292511 Ha       -6014.33979855 eV
  | XC potential correction       :         290.42994914 Ha        7903.00101636 eV
  | Free-atom electrostatic energy:       -3341.40587173 Ha      -90924.27994633 eV
  | Hartree energy correction     :          -0.36303575 Ha          -9.87870544 eV
  | Entropy correction            :          -0.00000000 Ha          -0.00000000 eV
  | ---------------------------
  | Total energy                  :       -8670.14267431 Ha     -235926.58598041 eV
  | Total energy, T -> 0          :       -8670.14267431 Ha     -235926.58598041 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :       -8670.14267431 Ha     -235926.58598041 eV

  Derived energy quantities:
  | Kinetic energy                :        9141.04313006 Ha      248740.43934307 eV
  | Electrostatic energy          :      -17590.16287925 Ha     -478652.68552494 eV
  | Energy correction for multipole
  | error in Hartree potential    :           0.00187509 Ha           0.05102375 eV
  | Sum of eigenvalues per atom                           :      -73440.54427322 eV
  | Total energy (T->0) per atom                          :     -117963.29299021 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy per atom                       :     -117963.29299021 eV
  Evaluating new KS density using the density matrix
  Evaluating density matrix
  Time summed over all CPUs for getting density from density matrix: real work       22.764 s, elapsed       23.511 s
  Integration grid: deviation in total charge (<rho> - N_e) =   4.718004E-12

  atomic forces [eV/Ang]:
  -----------------------
  atom #    1
   Hellmann-Feynman              : -0.102076E-05  0.690320E-07  0.105007E-05
   Ionic forces                  :  0.000000E+00  0.000000E+00  0.000000E+00
   Multipole                     :  0.170223E-09 -0.539373E-10 -0.248407E-09
   Hartree pot. SCF incomplete   : -0.123170E-05  0.204954E-06  0.111913E-05
   Pulay + GGA                   :  0.000000E+00  0.000000E+00  0.000000E+00
   ----------------------------------------------------------------
   Total forces(   1)            : -0.225229E-05  0.273932E-06  0.216895E-05
  atom #    2
   Hellmann-Feynman              : -0.247210E-06 -0.275800E-06  0.954578E-07
   Ionic forces                  :  0.000000E+00  0.000000E+00  0.000000E+00
   Multipole                     :  0.293266E-10  0.864175E-10 -0.889141E-11
   Hartree pot. SCF incomplete   :  0.680654E-06 -0.431286E-06 -0.669229E-06
   Pulay + GGA                   :  0.000000E+00  0.000000E+00  0.000000E+00
   ----------------------------------------------------------------
   Total forces(   2)            :  0.433473E-06 -0.707000E-06 -0.573780E-06


  Self-consistency convergence accuracy:
  | Change of charge density      :  0.8753E-07
  | Change of sum of eigenvalues  :  0.6887E-05 eV
  | Change of total energy        : -0.2227E-08 eV
  | Change of forces              :  0.1071E-05 eV/A


------------------------------------------------------------
  End self-consistency iteration #    19       :  max(cpu_time)    wall_clock(cpu1)
  | Time for this iteration                     :        5.178 s           5.178 s
  | Charge density & force component update     :        1.527 s           1.527 s
  | Density mixing                              :        0.001 s           0.001 s
  | Hartree multipole update                    :        0.001 s           0.002 s
  | Hartree multipole summation                 :        1.460 s           1.459 s
  | Hartree pot. SCF incomplete forces          :        0.998 s           0.998 s
  | Integration                                 :        0.992 s           0.993 s
  | Solution of K.-S. eqns.                     :        0.197 s           0.197 s
  | Total energy evaluation                     :        0.001 s           0.001 s

  Partial memory accounting:
  | Current value for overall tracked memory usage:
  |   Minimum:        8.543 MB (on task  0)
  |   Maximum:        8.611 MB (on task  1)
  |   Average:        8.560 MB
  | Peak value for overall tracked memory usage:
  |   Minimum:       34.710 MB (on task 10 after allocating gradient_basis_wave)
  |   Maximum:       36.299 MB (on task  9 after allocating gradient_basis_wave)
  |   Average:       35.508 MB
  | Largest tracked array allocation so far:
  |   Minimum:       16.531 MB (hamiltonian_shell on task 10)
  |   Maximum:       17.766 MB (hamiltonian_shell on task  9)
  |   Average:       17.138 MB
  Note:  These values currently only include a subset of arrays which are explicitly tracked.
  The "true" memory usage will be greater.
------------------------------------------------------------

------------------------------------------------------------
          Begin self-consistency iteration #   20

  Date     :  20220214, Time     :  214700.510
------------------------------------------------------------
  Pulay mixing of updated and previous charge densities.
  Renormalizing the density to the exact electron count on the 3D integration grid.
  | Formal number of electrons (from input files) :      72.0000000000
  | Integrated number of electrons on 3D grid     :      72.0000000011
  | Charge integration error                      :       0.0000000011
  | Normalization factor for density and gradient :       1.0000000000

  Evaluating partitioned Hartree potential by multipole expansion.
  | Original multipole sum: apparent total charge =  -0.435380E-14
  | Sum of charges compensated after spline to logarithmic grids =   0.317458E-06
  | Analytical far-field extrapolation by fixed multipoles:
  | Hartree multipole sum: apparent total charge =  -0.398483E-14
  Summing up the Hartree potential.
  Time summed over all CPUs for potential: real work       23.252 s, elapsed       23.253 s
  | RMS charge density error from multipole expansion :   0.802864E-02
  | Average real-space part of the electrostatic potential :      0.54114271 eV

  Integrating Hamiltonian matrix: batch-based integration.
  Time summed over all CPUs for integration: real work       15.019 s, elapsed       15.774 s

  Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the (modified) LAPACK eigensolver.
  Starting LAPACK eigensolver
  Finished Cholesky decomposition
  | Time :     0.000 s
  Finished transformation to standard eigenproblem
  | Time :     0.000 s
  Finished solving standard eigenproblem
  | Time :     0.002 s
  Finished back-transformation of eigenvectors
  | Time :     0.000 s

  Obtaining occupation numbers and chemical potential using ELSI.
  | Chemical potential (Fermi level):    -7.02679543 eV
  What follows are estimated values for band gap, HOMO, LUMO, etc.
  | They are estimated on a discrete k-point grid and not necessarily exact.
  | For converged numbers, create a DOS and/or band structure plot on a denser k-grid.

  Highest occupied state (VBM) at     -8.62526564 eV (relative to internal zero)
  | Occupation number:      2.00000000
  | K-point:       1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)

  Lowest unoccupied state (CBM) at    -6.60617583 eV (relative to internal zero)
  | Occupation number:      0.00000000
  | K-point:     667 at    0.500000    0.500000    0.000000 (in units of recip. lattice)

  ESTIMATED overall HOMO-LUMO gap:      2.01908982 eV between HOMO at k-point 1 and LUMO at k-point 667
  | This appears to be an indirect band gap.
  | Smallest direct gap :      2.10597918 eV for k_point 667 at    0.500000    0.500000    0.000000 (in units of recip. lattice)
  The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid,
  this system is most likely an insulator or a semiconductor.

  Total energy components:
  | Sum of eigenvalues            :       -5397.78079007 Ha     -146881.08852519 eV
  | XC energy correction          :        -221.02292515 Ha       -6014.33979961 eV
  | XC potential correction       :         290.42994919 Ha        7903.00101770 eV
  | Free-atom electrostatic energy:       -3341.40587173 Ha      -90924.27994633 eV
  | Hartree energy correction     :          -0.36303654 Ha          -9.87872697 eV
  | Entropy correction            :          -0.00000000 Ha          -0.00000000 eV
  | ---------------------------
  | Total energy                  :       -8670.14267431 Ha     -235926.58598041 eV
  | Total energy, T -> 0          :       -8670.14267431 Ha     -235926.58598041 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :       -8670.14267431 Ha     -235926.58598041 eV

  Derived energy quantities:
  | Kinetic energy                :        9141.04313276 Ha      248740.43941661 eV
  | Electrostatic energy          :      -17590.16288191 Ha     -478652.68559741 eV
  | Energy correction for multipole
  | error in Hartree potential    :           0.00187509 Ha           0.05102371 eV
  | Sum of eigenvalues per atom                           :      -73440.54426260 eV
  | Total energy (T->0) per atom                          :     -117963.29299021 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy per atom                       :     -117963.29299021 eV
  Evaluating new KS density using the density matrix
  Evaluating density matrix
  Time summed over all CPUs for getting density from density matrix: real work       22.814 s, elapsed       23.546 s
  
  Evaluating density-matrix-based force terms: batch-based integration
  Evaluating density matrix
  Evaluating density matrix
  Integration grid: deviation in total charge (<rho> - N_e) =   4.746425E-12

  atomic forces [eV/Ang]:
  -----------------------
  atom #    1
   Hellmann-Feynman              :  0.186733E-05  0.154199E-05 -0.104820E-05
   Ionic forces                  :  0.000000E+00  0.000000E+00  0.000000E+00
   Multipole                     : -0.288074E-09 -0.294139E-09  0.141062E-09
   Hartree pot. SCF incomplete   :  0.177111E-05  0.137772E-05 -0.806836E-06
   Pulay + GGA                   : -0.181198E-05 -0.293554E-05  0.239303E-05
   ----------------------------------------------------------------
   Total forces(   1)            :  0.182616E-05 -0.161210E-07  0.538139E-06
  atom #    2
   Hellmann-Feynman              :  0.503826E-06  0.245810E-06 -0.570832E-06
   Ionic forces                  :  0.000000E+00  0.000000E+00  0.000000E+00
   Multipole                     : -0.219594E-09 -0.124000E-09  0.261864E-09
   Hartree pot. SCF incomplete   : -0.216357E-06 -0.374042E-06 -0.672762E-06
   Pulay + GGA                   : -0.684977E-07  0.269271E-06  0.941301E-06
   ----------------------------------------------------------------
   Total forces(   2)            :  0.218751E-06  0.140914E-06 -0.302031E-06


  Analytical stress tensor components [eV]         xx                  yy                  zz                  xy                  xz                  yz
  -----------------------------------------------------------------------------------------------------------------------------------------------------------
    Nuclear Hellmann-Feynman      :    -0.6714460845E+02   -0.6714251423E+02   -0.6714251386E+02   -0.2530583698E-09    0.9745942276E-10   -0.2305037295E-09
    Multipole Hellmann-Feynman    :    -0.5468642938E+02   -0.5468671636E+02   -0.5468671613E+02   -0.1036348045E-09    0.5413758444E-10   -0.1701466940E-09
    On-site Multipole corrections :    -0.1591397820E+01   -0.1591397820E+01   -0.1591397819E+01    0.6218088270E-09    0.1639595415E-09    0.9667425793E-10
    Strain deriv. of the orbitals :     0.1233791779E+03    0.1233771374E+03    0.1233771370E+03    0.2605625021E-08   -0.4301569444E-08   -0.6003749356E-08
  -----------------------------------------------------------------------------------------------------------------------------------------------------------
  Sum of all contributions        :    -0.4325778061E-01   -0.4349096750E-01   -0.4349082136E-01    0.2870740674E-08   -0.3986012895E-08   -0.6307725522E-08

  +-------------------------------------------------------------------+
  |              Analytical stress tensor - Symmetrized               |
  |                  Cartesian components [eV/A**3]                   |
  +-------------------------------------------------------------------+
  |                x                y                z                |
  |                                                                   |
  |  x        -0.00068545       0.00000000      -0.00000000           |
  |  y         0.00000000      -0.00068914      -0.00000000           |
  |  z        -0.00000000      -0.00000000      -0.00068914           |
  |                                                                   |
  |  Pressure:       0.00068791   [eV/A**3]                           |
  |                                                                   |
  +-------------------------------------------------------------------+


  Self-consistency convergence accuracy:
  | Change of charge density      :  0.7862E-07
  | Change of sum of eigenvalues  :  0.2125E-04 eV
  | Change of total energy        : -0.6930E-09 eV
  | Change of forces              :  0.2845E-05 eV/A

  Writing Kohn-Sham eigenvalues.
  K-point:       1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)

  State    Occupation    Eigenvalue [Ha]    Eigenvalue [eV]
      1       2.00000       -1428.060991       -38859.51672
      2       2.00000        -218.069793        -5933.98099
      3       2.00000        -195.456226        -5318.63453
      4       2.00000        -195.456226        -5318.63453
      5       2.00000        -195.456226        -5318.63453
      6       2.00000         -88.510671        -2408.49789
      7       2.00000         -45.745176        -1244.78958
      8       2.00000         -38.565298        -1049.41514
      9       2.00000         -38.565298        -1049.41514
     10       2.00000         -38.565298        -1049.41514
     11       2.00000         -28.156003         -766.16382
     12       2.00000         -28.156003         -766.16382
     13       2.00000         -28.156003         -766.16382
     14       2.00000         -28.155885         -766.16061
     15       2.00000         -28.155885         -766.16061
     16       2.00000          -8.967066         -244.00629
     17       2.00000          -7.768709         -211.39732
     18       2.00000          -6.657410         -181.15735
     19       2.00000          -6.657410         -181.15735
     20       2.00000          -6.657410         -181.15735
     21       2.00000          -5.748109         -156.41400
     22       2.00000          -5.748109         -156.41400
     23       2.00000          -5.748109         -156.41400
     24       2.00000          -3.309791          -90.06400
     25       2.00000          -3.309791          -90.06400
     26       2.00000          -3.309791          -90.06400
     27       2.00000          -3.309458          -90.05494
     28       2.00000          -3.309458          -90.05494
     29       2.00000          -1.264861          -34.41863
     30       2.00000          -0.715269          -19.46345
     31       2.00000          -0.715269          -19.46345
     32       2.00000          -0.715269          -19.46345
     33       2.00000          -0.696525          -18.95340
     34       2.00000          -0.316973           -8.62527
     35       2.00000          -0.316973           -8.62527
     36       2.00000          -0.316973           -8.62527
     37       0.00000          -0.182602           -4.96887
     38       0.00000          -0.174211           -4.74052
     39       0.00000          -0.174211           -4.74052
     40       0.00000          -0.174211           -4.74052
     41       0.00000          -0.137914           -3.75282
     42       0.00000          -0.137914           -3.75282
     43       0.00000          -0.030497           -0.82988
     44       0.00000           0.054616            1.48617
     45       0.00000           0.054616            1.48617

  What follows are estimated values for band gap, HOMO, LUMO, etc.
  | They are estimated on a discrete k-point grid and not necessarily exact.
  | For converged numbers, create a DOS and/or band structure plot on a denser k-grid.

  Highest occupied state (VBM) at     -8.62526564 eV (relative to internal zero)
  | Occupation number:      2.00000000
  | K-point:       1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)

  Lowest unoccupied state (CBM) at    -6.60617583 eV (relative to internal zero)
  | Occupation number:      0.00000000
  | K-point:     667 at    0.500000    0.500000    0.000000 (in units of recip. lattice)

  ESTIMATED overall HOMO-LUMO gap:      2.01908982 eV between HOMO at k-point 1 and LUMO at k-point 667
  | This appears to be an indirect band gap.
  | Smallest direct gap :      2.10597918 eV for k_point 667 at    0.500000    0.500000    0.000000 (in units of recip. lattice)
  The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid,
  this system is most likely an insulator or a semiconductor.
  | Chemical Potential                          :    -7.02679543 eV

  Self-consistency cycle converged.


------------------------------------------------------------
  End self-consistency iteration #    20       :  max(cpu_time)    wall_clock(cpu1)
  | Time for this iteration                     :       52.569 s          52.570 s
  | Charge density & force component update     :       48.917 s          48.917 s
  | Density mixing                              :        0.001 s           0.001 s
  | Hartree multipole update                    :        0.002 s           0.002 s
  | Hartree multipole summation                 :        1.461 s           1.461 s
  | Hartree pot. SCF incomplete forces          :        0.997 s           0.997 s
  | Integration                                 :        0.993 s           0.993 s
  | Solution of K.-S. eqns.                     :        0.197 s           0.197 s
  | Total energy evaluation                     :        0.001 s           0.001 s

  Partial memory accounting:
  | Current value for overall tracked memory usage:
  |   Minimum:        8.543 MB (on task  0)
  |   Maximum:        8.611 MB (on task  1)
  |   Average:        8.560 MB
  | Peak value for overall tracked memory usage:
  |   Minimum:       57.194 MB (on task 10 after allocating d_wave)
  |   Maximum:       59.607 MB (on task  9 after allocating d_wave)
  |   Average:       58.399 MB
  | Largest tracked array allocation so far:
  |   Minimum:       16.531 MB (hamiltonian_shell on task 10)
  |   Maximum:       17.766 MB (hamiltonian_shell on task  9)
  |   Average:       17.138 MB
  Note:  These values currently only include a subset of arrays which are explicitly tracked.
  The "true" memory usage will be greater.
------------------------------------------------------------

  Energy and forces in a compact form:
  | Total energy uncorrected      :         -0.235926585980412E+06 eV
  | Total energy corrected        :         -0.235926585980412E+06 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :         -0.235926585980412E+06 eV
  Total atomic forces (unitary forces cleaned) [eV/Ang]:
  |    1          0.803704754468027E-06         -0.785174635029643E-07          0.420084684701294E-06
  |    2         -0.803704754468027E-06          0.785174635029643E-07         -0.420084684701294E-06

  ------------------------------------ 
  Start decomposition of the XC Energy 
  ------------------------------------ 
  X and C from original XC functional choice 
  Hartree-Fock Energy :          0.000000000 Ha              0.000000000 eV
  X Energy            :       -216.845435095 Ha          -5900.664511452 eV
  C Energy            :         -4.177490056 Ha           -113.675288160 eV
  Total XC Energy     :       -221.022925151 Ha          -6014.339799612 eV
  ------------------------------------ 
  LDA X and C from self-consistent density 
  X Energy LDA        :       -210.633047657 Ha          -5731.616848189 eV
  C Energy LDA        :         -6.661871944 Ha           -181.278758947 eV
  ------------------------------------ 
  End decomposition of the XC Energy 
  ------------------------------------ 

------------------------------------------------------------
  Relaxation / MD: End force evaluation.       :  max(cpu_time)    wall_clock(cpu1)
  | Time for this force evaluation              :      117.693 s         117.720 s

------------------------------------------------------------
  Geometry optimization: Attempting to predict improved coordinates.

  +-------------------------------------------------------------------+
  | Generalized derivatives on lattice vectors [eV/A]                 |
  +-------------------------------------------------------------------+
  |lattice_vector       0.00684459      -0.00688148      -0.00688146  |
  |lattice_vector      -0.00684459       0.00688148      -0.00688146  |
  |lattice_vector      -0.00684458      -0.00688148       0.00688146  |
  +-------------------------------------------------------------------+
  | Forces on lattice vectors cleaned from atomic contributions [eV/A]|
  +-------------------------------------------------------------------+
  |lattice_vector      -0.00684459       0.00688148       0.00688146  |
  |lattice_vector       0.00684459      -0.00688148       0.00688146  |
  |lattice_vector       0.00684458       0.00688148      -0.00688146  |
  +-------------------------------------------------------------------+
  Symmetrized total atomic cartesian forces [eV/Ang]:
  |   1     0.0000000000E+00     0.0000000000E+00     0.0000000000E+00
  |   2     0.0000000000E+00     0.0000000000E+00     0.0000000000E+00
  +-------------------------------------------------------------------+
  | Symmetrized forces on lattice vectors cleaned from symmetrized
  | atomic contributions [eV/A]|
  +-------------------------------------------------------------------+
  |lattice_vector       0.00000000       0.00686918       0.00686918  |
  |lattice_vector       0.00686918       0.00000000       0.00686918  |
  |lattice_vector       0.00686918       0.00686918       0.00000000  |
  +-------------------------------------------------------------------+
  Net remaining forces (excluding translations, rotations) in present geometry:
  || Forces on atoms   || =   0.000000E+00 eV/A.
  || Forces on lattice || =   0.686918E-02 eV/A^3.
  Maximum force component is  0.686918E-02 eV/A.
  Present geometry is not yet converged.

  | lattice  1          0.632000000000000E+01
  Symmetry-reduced forces:
  | lattice  1          0.206075268157675E-01
  Relaxation step number      1: Predicting new coordinates.

  Advancing geometry using trust radius method.
  Allocating        3.671 MB for stored_KS_eigenvector_complex
  | Hessian eigenvalues (eV/A^2): 2.26E+01 ... 2.26E+01
  | Use Quasi-Newton step of length |H^-1 F| = 9.11E-04 A.
  Finished advancing geometry
  | Time :      0.001 s
  Updated atomic structure:
                         x [A]             y [A]             z [A]
  lattice_vector         0.00000000        3.16045565        3.16045565
  lattice_vector         3.16045565        0.00000000        3.16045565
  lattice_vector         3.16045565        3.16045565        0.00000000

            atom         0.00000000        0.00000000        0.00000000  Ba
            atom         3.16045565        3.16045565        3.16045565  S

  Fractional coordinates:
                         L1                L2                L3
       atom_frac         0.00000000        0.00000000        0.00000000  Ba
       atom_frac         0.50000000        0.50000000        0.50000000  S
------------------------------------------------------------
  Writing the current geometry to file "geometry.in.next_step".

  Quantities derived from the lattice vectors:
  | Reciprocal lattice vector 1: -0.994032  0.994032  0.994032
  | Reciprocal lattice vector 2:  0.994032 -0.994032  0.994032
  | Reciprocal lattice vector 3:  0.994032  0.994032 -0.994032
  | Unit cell volume                               :   0.631363E+02  A^3

  Range separation radius for Ewald summation (hartree_convergence_parameter):      4.58198095 bohr.

------------------------------------------------------------
          Begin self-consistency loop: Re-initialization.

  Date     :  20220214, Time     :  214753.087
------------------------------------------------------------

  Initializing index lists of integration centers etc. from given atomic structure:
  Mapping all atomic coordinates to central unit cell.

  Initializing the k-points
  Using symmetry for reducing the k-points
  | k-points reduced from:     1728 to      868
  | Number of k-points                             :       868
  The eigenvectors in the calculations are COMPLEX.
  | K-points in task   0:        54
  | K-points in task   1:        55
  | K-points in task   2:        55
  | K-points in task   3:        55
  | K-points in task   4:        55
  | K-points in task   5:        54
  | K-points in task   6:        54
  | K-points in task   7:        54
  | K-points in task   8:        54
  | K-points in task   9:        54
  | K-points in task  10:        54
  | K-points in task  11:        54
  | K-points in task  12:        54
  | K-points in task  13:        54
  | K-points in task  14:        54
  | K-points in task  15:        54
  | Number of basis functions in the Hamiltonian integrals :      4598
  | Number of basis functions in a single unit cell        :        99
  | Number of centers in hartree potential         :      1010
  | Number of centers in hartree multipole         :       606
  | Number of centers in electron density summation:       432
  | Number of centers in basis integrals           :       453
  | Number of centers in integrals                 :       137
  | Number of centers in hamiltonian               :       582
  | Consuming       4855 KiB for k_phase.
  | Number of super-cells (origin) [n_cells]                     :        2197
  | Number of super-cells (after PM_index) [n_cells]             :         358
  | Number of super-cells in hamiltonian [n_cells_in_hamiltonian]:         358
  | Size of matrix packed + index [n_hamiltonian_matrix_size] :      392743
  Partitioning the integration grid into batches with parallel hashing+maxmin method.
  | Number of batches:      733
  | Maximal batch size:     143
  | Minimal batch size:      50
  | Average batch size:      74.859
  | Standard deviation of batch sizes:      16.795

  Integration load balanced across    16 MPI tasks.
  Work distribution over tasks is as follows:
  Initializing partition tables, free-atom densities, potentials, etc. across the integration grid (initialize_grid_storage).
  | Species        1: outer_partition_radius set to              8.016324652127386 AA .
  | Species        2: outer_partition_radius set to              6.016333975203386 AA .
  | Species        3: outer_partition_radius set to              6.012827091137924 AA .
  | The sparse table of interatomic distances needs       1463.85 kbyte instead of      1641.67 kbyte of memory.
  | Net number of integration points:    54872
  | of which are non-zero points    :    46560
  | Numerical average free-atom electrostatic potential    :    -16.71944416 eV
  Renormalizing the initial density to the exact electron count on the 3D integration grid.
  | Initial density: Formal number of electrons (from input files) :      72.0000000000
  | Integrated number of electrons on 3D grid     :      72.0011255816
  | Charge integration error                      :       0.0011255816
  | Normalization factor for density and gradient :       0.9999843672
  Renormalizing the free-atom superposition density to the exact electron count on the 3D integration grid.
  | Formal number of electrons (from input files) :      72.0000000000
  | Integrated number of electrons on 3D grid     :      72.0011255816
  | Charge integration error                      :       0.0011255816
  | Normalization factor for density and gradient :       0.9999843672
  Obtaining max. number of non-zero basis functions in each batch (get_n_compute_maxes).
  Calculating total energy contributions from superposition of free atom densities.
  Initialize hartree_potential_storage
  Integrating overlap matrix.
  Time summed over all CPUs for integration: real work       12.261 s, elapsed       12.835 s
  Orthonormalizing eigenvectors

  End scf reinitialization - timings           :  max(cpu_time)    wall_clock(cpu1)
  | Time for scf. reinitialization              :        1.277 s           1.276 s
  | Boundary condition initialization           :        0.106 s           0.106 s
  | Integration                                 :        0.808 s           0.808 s
  | Grid partitioning                           :        0.057 s           0.057 s
  | Preloading free-atom quantities on grid     :        0.193 s           0.193 s
  | Free-atom superposition energy              :        0.021 s           0.021 s
  | K.-S. eigenvector reorthonormalization      :        0.062 s           0.059 s
------------------------------------------------------------
  Evaluating new KS density using the density matrix
  Evaluating density matrix
  Time summed over all CPUs for getting density from density matrix: real work       23.409 s, elapsed       24.325 s
  Integration grid: deviation in total charge (<rho> - N_e) =   4.718004E-12

  Time for density update prior                :  max(cpu_time)    wall_clock(cpu1)
  | self-consistency iterative process          :        1.612 s           1.612 s

------------------------------------------------------------
          Begin self-consistency iteration #    1

  Date     :  20220214, Time     :  214755.976
------------------------------------------------------------
  Renormalizing the density to the exact electron count on the 3D integration grid.
  | Formal number of electrons (from input files) :      72.0000000000
  | Integrated number of electrons on 3D grid     :      72.0000000000
  | Charge integration error                      :       0.0000000000
  | Normalization factor for density and gradient :       1.0000000000

  Evaluating partitioned Hartree potential by multipole expansion.
  | Original multipole sum: apparent total charge =  -0.220888E-13
  | Sum of charges compensated after spline to logarithmic grids =   0.317640E-06
  | Analytical far-field extrapolation by fixed multipoles:
  | Hartree multipole sum: apparent total charge =  -0.227775E-13
  Summing up the Hartree potential.
  | Estimated reciprocal-space cutoff momentum G_max:         2.09286889 bohr^-1 .
  | Reciprocal lattice points for long-range Hartree potential:      58
  Time summed over all CPUs for potential: real work        4.695 s, elapsed        4.995 s
  | RMS charge density error from multipole expansion :   0.802607E-02
  | Average real-space part of the electrostatic potential :      0.54106813 eV

  Integrating Hamiltonian matrix: batch-based integration.
  Time summed over all CPUs for integration: real work       15.674 s, elapsed       16.382 s
  Decreasing sparse matrix size:
  | Tolerance:  0.1000E-12
  Hamiltonian matrix
  | Array has   274516 nonzero elements out of   392743 elements
  | Sparsity factor is 0.301
  Overlap matrix
  | Array has   242993 nonzero elements out of   392743 elements
  | Sparsity factor is 0.381
  New size of hamiltonian matrix:      275801

  Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the (modified) LAPACK eigensolver.
  Singularity check in k-point 16, task 0 (analysis for other k-points/tasks may follow below):
  Starting LAPACK eigensolver
  Finished Cholesky decomposition
  | Time :     0.001 s
  Finished transformation to standard eigenproblem
  | Time :     0.000 s
  Finished solving standard eigenproblem
  | Time :     0.001 s
  Finished back-transformation of eigenvectors
  | Time :     0.000 s

  Obtaining occupation numbers and chemical potential using ELSI.
  | Chemical potential (Fermi level):    -7.02411132 eV
  Writing Kohn-Sham eigenvalues.
  K-point:       1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)

  State    Occupation    Eigenvalue [Ha]    Eigenvalue [eV]
      1       2.00000       -1428.061037       -38859.51798
      2       2.00000        -218.069833        -5933.98208
      3       2.00000        -195.456267        -5318.63564
      4       2.00000        -195.456267        -5318.63564
      5       2.00000        -195.456267        -5318.63564
      6       2.00000         -88.510619        -2408.49648
      7       2.00000         -45.745209        -1244.79046
      8       2.00000         -38.565330        -1049.41602
      9       2.00000         -38.565330        -1049.41602
     10       2.00000         -38.565330        -1049.41602
     11       2.00000         -28.156036         -766.16473
     12       2.00000         -28.156036         -766.16473
     13       2.00000         -28.156036         -766.16473
     14       2.00000         -28.155918         -766.16151
     15       2.00000         -28.155918         -766.16151
     16       2.00000          -8.967087         -244.00684
     17       2.00000          -7.768645         -211.39558
     18       2.00000          -6.657429         -181.15787
     19       2.00000          -6.657429         -181.15787
     20       2.00000          -6.657429         -181.15787
     21       2.00000          -5.748046         -156.41229
     22       2.00000          -5.748046         -156.41229
     23       2.00000          -5.748046         -156.41229
     24       2.00000          -3.309808          -90.06446
     25       2.00000          -3.309808          -90.06446
     26       2.00000          -3.309808          -90.06446
     27       2.00000          -3.309475          -90.05540
     28       2.00000          -3.309475          -90.05540
     29       2.00000          -1.264845          -34.41819
     30       2.00000          -0.715252          -19.46301
     31       2.00000          -0.715252          -19.46301
     32       2.00000          -0.715252          -19.46301
     33       2.00000          -0.696426          -18.95071
     34       2.00000          -0.316895           -8.62316
     35       2.00000          -0.316895           -8.62316
     36       2.00000          -0.316895           -8.62316
     37       0.00000          -0.182608           -4.96901
     38       0.00000          -0.174136           -4.73849
     39       0.00000          -0.174136           -4.73849
     40       0.00000          -0.174136           -4.73849
     41       0.00000          -0.137858           -3.75131
     42       0.00000          -0.137858           -3.75131
     43       0.00000          -0.030435           -0.82817
     44       0.00000           0.054608            1.48596
     45       0.00000           0.054608            1.48596

  What follows are estimated values for band gap, HOMO, LUMO, etc.
  | They are estimated on a discrete k-point grid and not necessarily exact.
  | For converged numbers, create a DOS and/or band structure plot on a denser k-grid.

  Highest occupied state (VBM) at     -8.62316447 eV (relative to internal zero)
  | Occupation number:      2.00000000
  | K-point:       1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)

  Lowest unoccupied state (CBM) at    -6.60330084 eV (relative to internal zero)
  | Occupation number:      0.00000000
  | K-point:     620 at    0.500000    0.000000    0.500000 (in units of recip. lattice)

  ESTIMATED overall HOMO-LUMO gap:      2.01986362 eV between HOMO at k-point 1 and LUMO at k-point 620
  | This appears to be an indirect band gap.
  | Smallest direct gap :      2.10707735 eV for k_point 667 at    0.500000    0.500000    0.000000 (in units of recip. lattice)
  The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid,
  this system is most likely an insulator or a semiconductor.

  Total energy components:
  | Sum of eigenvalues            :       -5397.78061888 Ha     -146881.08386699 eV
  | XC energy correction          :        -221.02263596 Ha       -6014.33193026 eV
  | XC potential correction       :         290.42956170 Ha        7902.99047352 eV
  | Free-atom electrostatic energy:       -3341.40796861 Ha      -90924.33700526 eV
  | Hartree energy correction     :          -0.36101396 Ha          -9.82368963 eV
  | Entropy correction            :          -0.00000000 Ha          -0.00000000 eV
  | ---------------------------
  | Total energy                  :       -8670.14267571 Ha     -235926.58601863 eV
  | Total energy, T -> 0          :       -8670.14267571 Ha     -235926.58601863 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :       -8670.14267571 Ha     -235926.58601863 eV

  Derived energy quantities:
  | Kinetic energy                :        9141.04085953 Ha      248740.37755879 eV
  | Electrostatic energy          :      -17590.16089928 Ha     -478652.63164716 eV
  | Energy correction for multipole
  | error in Hartree potential    :           0.00187416 Ha           0.05099860 eV
  | Sum of eigenvalues per atom                           :      -73440.54193350 eV
  | Total energy (T->0) per atom                          :     -117963.29300931 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy per atom                       :     -117963.29300931 eV
  Evaluating new KS density using the density matrix
  Evaluating density matrix
  Time summed over all CPUs for getting density from density matrix: real work       23.271 s, elapsed       24.306 s
  Integration grid: deviation in total charge (<rho> - N_e) =   4.632739E-12

  Self-consistency convergence accuracy:
  | Change of charge density      :  0.6328E-01
  | Change of sum of eigenvalues  : -0.1469E+06 eV
  | Change of total energy        : -0.2359E+06 eV


------------------------------------------------------------
  End self-consistency iteration #     1       :  max(cpu_time)    wall_clock(cpu1)
  | Time for this iteration                     :        3.143 s           3.143 s
  | Charge density update                       :        1.583 s           1.583 s
  | Density mixing & preconditioning            :        0.000 s           0.000 s
  | Hartree multipole update                    :        0.002 s           0.002 s
  | Hartree multipole summation                 :        0.316 s           0.316 s
  | Integration                                 :        1.039 s           1.039 s
  | Solution of K.-S. eqns.                     :        0.202 s           0.202 s
  | Total energy evaluation                     :        0.001 s           0.001 s

  Partial memory accounting:
  | Current value for overall tracked memory usage:
  |   Minimum:       12.625 MB (on task  0)
  |   Maximum:       12.761 MB (on task  1)
  |   Average:       12.659 MB
  | Peak value for overall tracked memory usage:
  |   Minimum:       57.194 MB (on task 10 after allocating d_wave)
  |   Maximum:       59.607 MB (on task  9 after allocating d_wave)
  |   Average:       58.399 MB
  | Largest tracked array allocation so far:
  |   Minimum:       16.621 MB (density_matrix_con on task 10)
  |   Maximum:       17.977 MB (density_matrix_con on task  9)
  |   Average:       17.290 MB
  Note:  These values currently only include a subset of arrays which are explicitly tracked.
  The "true" memory usage will be greater.
------------------------------------------------------------

------------------------------------------------------------
          Begin self-consistency iteration #    2

  Date     :  20220214, Time     :  214759.119
------------------------------------------------------------
  Pulay mixing of updated and previous charge densities.
  Renormalizing the density to the exact electron count on the 3D integration grid.
  | Formal number of electrons (from input files) :      72.0000000000
  | Integrated number of electrons on 3D grid     :      71.9999977188
  | Charge integration error                      :      -0.0000022812
  | Normalization factor for density and gradient :       1.0000000317

  Evaluating partitioned Hartree potential by multipole expansion.
  | Original multipole sum: apparent total charge =   0.514339E-13
  | Sum of charges compensated after spline to logarithmic grids =   0.317639E-06
  | Analytical far-field extrapolation by fixed multipoles:
  | Hartree multipole sum: apparent total charge =   0.514093E-13
  Summing up the Hartree potential.
  Time summed over all CPUs for potential: real work        4.742 s, elapsed        5.004 s
  | RMS charge density error from multipole expansion :   0.802597E-02
  | Average real-space part of the electrostatic potential :      0.54108180 eV

  Integrating Hamiltonian matrix: batch-based integration.
  Time summed over all CPUs for integration: real work       15.628 s, elapsed       16.329 s

  Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the (modified) LAPACK eigensolver.
  Starting LAPACK eigensolver
  Finished Cholesky decomposition
  | Time :     0.000 s
  Finished transformation to standard eigenproblem
  | Time :     0.000 s
  Finished solving standard eigenproblem
  | Time :     0.002 s
  Finished back-transformation of eigenvectors
  | Time :     0.000 s

  Obtaining occupation numbers and chemical potential using ELSI.
  | Chemical potential (Fermi level):    -7.02399613 eV
  What follows are estimated values for band gap, HOMO, LUMO, etc.
  | They are estimated on a discrete k-point grid and not necessarily exact.
  | For converged numbers, create a DOS and/or band structure plot on a denser k-grid.

  Highest occupied state (VBM) at     -8.62316233 eV (relative to internal zero)
  | Occupation number:      2.00000000
  | K-point:       1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)

  Lowest unoccupied state (CBM) at    -6.60329565 eV (relative to internal zero)
  | Occupation number:      0.00000000
  | K-point:     620 at    0.500000    0.000000    0.500000 (in units of recip. lattice)

  ESTIMATED overall HOMO-LUMO gap:      2.01986668 eV between HOMO at k-point 1 and LUMO at k-point 620
  | This appears to be an indirect band gap.
  | Smallest direct gap :      2.10707830 eV for k_point 667 at    0.500000    0.500000    0.000000 (in units of recip. lattice)
  The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid,
  this system is most likely an insulator or a semiconductor.

  Total energy components:
  | Sum of eigenvalues            :       -5397.78008782 Ha     -146881.06941608 eV
  | XC energy correction          :        -221.02265775 Ha       -6014.33252323 eV
  | XC potential correction       :         290.42959039 Ha        7902.99125418 eV
  | Free-atom electrostatic energy:       -3341.40796861 Ha      -90924.33700526 eV
  | Hartree energy correction     :          -0.36155192 Ha          -9.83832835 eV
  | Entropy correction            :          -0.00000000 Ha          -0.00000000 eV
  | ---------------------------
  | Total energy                  :       -8670.14267572 Ha     -235926.58601875 eV
  | Total energy, T -> 0          :       -8670.14267572 Ha     -235926.58601875 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :       -8670.14267572 Ha     -235926.58601875 eV

  Derived energy quantities:
  | Kinetic energy                :        9141.04160060 Ha      248740.39772446 eV
  | Electrostatic energy          :      -17590.16161857 Ha     -478652.65121998 eV
  | Energy correction for multipole
  | error in Hartree potential    :           0.00187413 Ha           0.05099758 eV
  | Sum of eigenvalues per atom                           :      -73440.53470804 eV
  | Total energy (T->0) per atom                          :     -117963.29300937 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy per atom                       :     -117963.29300937 eV
  Evaluating new KS density using the density matrix
  Evaluating density matrix
  Time summed over all CPUs for getting density from density matrix: real work       23.259 s, elapsed       24.269 s
  Integration grid: deviation in total charge (<rho> - N_e) =   4.675371E-12

  Self-consistency convergence accuracy:
  | Change of charge density      :  0.2933E-04
  | Change of sum of eigenvalues  :  0.1445E-01 eV
  | Change of total energy        : -0.1200E-06 eV


------------------------------------------------------------
  End self-consistency iteration #     2       :  max(cpu_time)    wall_clock(cpu1)
  | Time for this iteration                     :        3.214 s           3.215 s
  | Charge density update                       :        1.580 s           1.581 s
  | Density mixing & preconditioning            :        0.083 s           0.084 s
  | Hartree multipole update                    :        0.001 s           0.001 s
  | Hartree multipole summation                 :        0.317 s           0.317 s
  | Integration                                 :        1.029 s           1.029 s
  | Solution of K.-S. eqns.                     :        0.203 s           0.202 s
  | Total energy evaluation                     :        0.001 s           0.001 s

  Partial memory accounting:
  | Current value for overall tracked memory usage:
  |   Minimum:       12.625 MB (on task  0)
  |   Maximum:       12.761 MB (on task  1)
  |   Average:       12.659 MB
  | Peak value for overall tracked memory usage:
  |   Minimum:       57.194 MB (on task 10 after allocating d_wave)
  |   Maximum:       59.607 MB (on task  9 after allocating d_wave)
  |   Average:       58.399 MB
  | Largest tracked array allocation so far:
  |   Minimum:       16.621 MB (density_matrix_con on task 10)
  |   Maximum:       17.977 MB (density_matrix_con on task  9)
  |   Average:       17.290 MB
  Note:  These values currently only include a subset of arrays which are explicitly tracked.
  The "true" memory usage will be greater.
------------------------------------------------------------

------------------------------------------------------------
          Begin self-consistency iteration #    3

  Date     :  20220214, Time     :  214802.334
------------------------------------------------------------
  Pulay mixing of updated and previous charge densities.
  Renormalizing the density to the exact electron count on the 3D integration grid.
  | Formal number of electrons (from input files) :      72.0000000000
  | Integrated number of electrons on 3D grid     :      71.9999977937
  | Charge integration error                      :      -0.0000022063
  | Normalization factor for density and gradient :       1.0000000306

  Evaluating partitioned Hartree potential by multipole expansion.
  | Original multipole sum: apparent total charge =   0.263934E-13
  | Sum of charges compensated after spline to logarithmic grids =   0.317638E-06
  | Analytical far-field extrapolation by fixed multipoles:
  | Hartree multipole sum: apparent total charge =   0.260490E-13
  Summing up the Hartree potential.
  Time summed over all CPUs for potential: real work        4.722 s, elapsed        4.997 s
  | RMS charge density error from multipole expansion :   0.802582E-02
  | Average real-space part of the electrostatic potential :      0.54109958 eV

  Integrating Hamiltonian matrix: batch-based integration.
  Time summed over all CPUs for integration: real work       15.639 s, elapsed       16.335 s

  Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the (modified) LAPACK eigensolver.
  Starting LAPACK eigensolver
  Finished Cholesky decomposition
  | Time :     0.000 s
  Finished transformation to standard eigenproblem
  | Time :     0.000 s
  Finished solving standard eigenproblem
  | Time :     0.002 s
  Finished back-transformation of eigenvectors
  | Time :     0.000 s

  Obtaining occupation numbers and chemical potential using ELSI.
  | Chemical potential (Fermi level):    -7.02384806 eV
  What follows are estimated values for band gap, HOMO, LUMO, etc.
  | They are estimated on a discrete k-point grid and not necessarily exact.
  | For converged numbers, create a DOS and/or band structure plot on a denser k-grid.

  Highest occupied state (VBM) at     -8.62315881 eV (relative to internal zero)
  | Occupation number:      2.00000000
  | K-point:       1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)

  Lowest unoccupied state (CBM) at    -6.60328959 eV (relative to internal zero)
  | Occupation number:      0.00000000
  | K-point:     620 at    0.500000    0.000000    0.500000 (in units of recip. lattice)

  ESTIMATED overall HOMO-LUMO gap:      2.01986923 eV between HOMO at k-point 1 and LUMO at k-point 620
  | This appears to be an indirect band gap.
  | Smallest direct gap :      2.10707826 eV for k_point 667 at    0.500000    0.500000    0.000000 (in units of recip. lattice)
  The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid,
  this system is most likely an insulator or a semiconductor.

  Total energy components:
  | Sum of eigenvalues            :       -5397.77946395 Ha     -146881.05243972 eV
  | XC energy correction          :        -221.02268183 Ha       -6014.33317862 eV
  | XC potential correction       :         290.42962210 Ha        7902.99211710 eV
  | Free-atom electrostatic energy:       -3341.40796861 Ha      -90924.33700526 eV
  | Hartree energy correction     :          -0.36218343 Ha          -9.85551249 eV
  | Entropy correction            :          -0.00000000 Ha          -0.00000000 eV
  | ---------------------------
  | Total energy                  :       -8670.14267572 Ha     -235926.58601898 eV
  | Total energy, T -> 0          :       -8670.14267572 Ha     -235926.58601898 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :       -8670.14267572 Ha     -235926.58601898 eV

  Derived energy quantities:
  | Kinetic energy                :        9141.04226515 Ha      248740.41580784 eV
  | Electrostatic energy          :      -17590.16225904 Ha     -478652.66864820 eV
  | Energy correction for multipole
  | error in Hartree potential    :           0.00187407 Ha           0.05099611 eV
  | Sum of eigenvalues per atom                           :      -73440.52621986 eV
  | Total energy (T->0) per atom                          :     -117963.29300949 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy per atom                       :     -117963.29300949 eV
  Evaluating new KS density using the density matrix
  Evaluating density matrix
  Time summed over all CPUs for getting density from density matrix: real work       23.277 s, elapsed       24.271 s
  Integration grid: deviation in total charge (<rho> - N_e) =   4.746425E-12

  Self-consistency convergence accuracy:
  | Change of charge density      :  0.2016E-04
  | Change of sum of eigenvalues  :  0.1698E-01 eV
  | Change of total energy        : -0.2352E-06 eV


------------------------------------------------------------
  End self-consistency iteration #     3       :  max(cpu_time)    wall_clock(cpu1)
  | Time for this iteration                     :        3.213 s           3.213 s
  | Charge density update                       :        1.581 s           1.581 s
  | Density mixing & preconditioning            :        0.081 s           0.081 s
  | Hartree multipole update                    :        0.001 s           0.001 s
  | Hartree multipole summation                 :        0.317 s           0.317 s
  | Integration                                 :        1.029 s           1.029 s
  | Solution of K.-S. eqns.                     :        0.203 s           0.202 s
  | Total energy evaluation                     :        0.001 s           0.001 s

  Partial memory accounting:
  | Current value for overall tracked memory usage:
  |   Minimum:       12.625 MB (on task  0)
  |   Maximum:       12.761 MB (on task  1)
  |   Average:       12.659 MB
  | Peak value for overall tracked memory usage:
  |   Minimum:       57.194 MB (on task 10 after allocating d_wave)
  |   Maximum:       59.607 MB (on task  9 after allocating d_wave)
  |   Average:       58.399 MB
  | Largest tracked array allocation so far:
  |   Minimum:       16.621 MB (density_matrix_con on task 10)
  |   Maximum:       17.977 MB (density_matrix_con on task  9)
  |   Average:       17.290 MB
  Note:  These values currently only include a subset of arrays which are explicitly tracked.
  The "true" memory usage will be greater.
------------------------------------------------------------

------------------------------------------------------------
          Begin self-consistency iteration #    4

  Date     :  20220214, Time     :  214805.547
------------------------------------------------------------
  Pulay mixing of updated and previous charge densities.
  Renormalizing the density to the exact electron count on the 3D integration grid.
  | Formal number of electrons (from input files) :      72.0000000000
  | Integrated number of electrons on 3D grid     :      72.0000000216
  | Charge integration error                      :       0.0000000216
  | Normalization factor for density and gradient :       0.9999999997

  Evaluating partitioned Hartree potential by multipole expansion.
  | Original multipole sum: apparent total charge =  -0.519750E-13
  | Sum of charges compensated after spline to logarithmic grids =   0.317632E-06
  | Analytical far-field extrapolation by fixed multipoles:
  | Hartree multipole sum: apparent total charge =  -0.515815E-13
  Summing up the Hartree potential.
  Time summed over all CPUs for potential: real work        4.704 s, elapsed        5.001 s
  | RMS charge density error from multipole expansion :   0.802558E-02
  | Average real-space part of the electrostatic potential :      0.54111854 eV

  Integrating Hamiltonian matrix: batch-based integration.
  Time summed over all CPUs for integration: real work       15.606 s, elapsed       16.335 s

  Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the (modified) LAPACK eigensolver.
  Starting LAPACK eigensolver
  Finished Cholesky decomposition
  | Time :     0.000 s
  Finished transformation to standard eigenproblem
  | Time :     0.001 s
  Finished solving standard eigenproblem
  | Time :     0.001 s
  Finished back-transformation of eigenvectors
  | Time :     0.000 s

  Obtaining occupation numbers and chemical potential using ELSI.
  | Chemical potential (Fermi level):    -7.02427350 eV
  What follows are estimated values for band gap, HOMO, LUMO, etc.
  | They are estimated on a discrete k-point grid and not necessarily exact.
  | For converged numbers, create a DOS and/or band structure plot on a denser k-grid.

  Highest occupied state (VBM) at     -8.62315061 eV (relative to internal zero)
  | Occupation number:      2.00000000
  | K-point:       1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)

  Lowest unoccupied state (CBM) at    -6.60328615 eV (relative to internal zero)
  | Occupation number:      0.00000000
  | K-point:     667 at    0.500000    0.500000    0.000000 (in units of recip. lattice)

  ESTIMATED overall HOMO-LUMO gap:      2.01986447 eV between HOMO at k-point 1 and LUMO at k-point 667
  | This appears to be an indirect band gap.
  | Smallest direct gap :      2.10707138 eV for k_point 620 at    0.500000    0.000000    0.500000 (in units of recip. lattice)
  The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid,
  this system is most likely an insulator or a semiconductor.

  Total energy components:
  | Sum of eigenvalues            :       -5397.77900056 Ha     -146881.03983038 eV
  | XC energy correction          :        -221.02269448 Ha       -6014.33352275 eV
  | XC potential correction       :         290.42963875 Ha        7902.99257029 eV
  | Free-atom electrostatic energy:       -3341.40796861 Ha      -90924.33700526 eV
  | Hartree energy correction     :          -0.36265084 Ha          -9.86823138 eV
  | Entropy correction            :          -0.00000000 Ha          -0.00000000 eV
  | ---------------------------
  | Total energy                  :       -8670.14267574 Ha     -235926.58601948 eV
  | Total energy, T -> 0          :       -8670.14267574 Ha     -235926.58601948 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :       -8670.14267574 Ha     -235926.58601948 eV

  Derived energy quantities:
  | Kinetic energy                :        9141.04202120 Ha      248740.40916963 eV
  | Electrostatic energy          :      -17590.16200246 Ha     -478652.66166636 eV
  | Energy correction for multipole
  | error in Hartree potential    :           0.00187399 Ha           0.05099392 eV
  | Sum of eigenvalues per atom                           :      -73440.51991519 eV
  | Total energy (T->0) per atom                          :     -117963.29300974 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy per atom                       :     -117963.29300974 eV
  Evaluating new KS density using the density matrix
  Evaluating density matrix
  Time summed over all CPUs for getting density from density matrix: real work       23.299 s, elapsed       24.277 s
  Integration grid: deviation in total charge (<rho> - N_e) =   4.519052E-12

  Self-consistency convergence accuracy:
  | Change of charge density      :  0.1409E-04
  | Change of sum of eigenvalues  :  0.1261E-01 eV
  | Change of total energy        : -0.4926E-06 eV


------------------------------------------------------------
  End self-consistency iteration #     4       :  max(cpu_time)    wall_clock(cpu1)
  | Time for this iteration                     :        3.216 s           3.216 s
  | Charge density update                       :        1.582 s           1.582 s
  | Density mixing & preconditioning            :        0.082 s           0.082 s
  | Hartree multipole update                    :        0.001 s           0.001 s
  | Hartree multipole summation                 :        0.317 s           0.317 s
  | Integration                                 :        1.029 s           1.029 s
  | Solution of K.-S. eqns.                     :        0.204 s           0.204 s
  | Total energy evaluation                     :        0.001 s           0.001 s

  Partial memory accounting:
  | Current value for overall tracked memory usage:
  |   Minimum:       12.625 MB (on task  0)
  |   Maximum:       12.761 MB (on task  1)
  |   Average:       12.659 MB
  | Peak value for overall tracked memory usage:
  |   Minimum:       57.194 MB (on task 10 after allocating d_wave)
  |   Maximum:       59.607 MB (on task  9 after allocating d_wave)
  |   Average:       58.399 MB
  | Largest tracked array allocation so far:
  |   Minimum:       16.621 MB (density_matrix_con on task 10)
  |   Maximum:       17.977 MB (density_matrix_con on task  9)
  |   Average:       17.290 MB
  Note:  These values currently only include a subset of arrays which are explicitly tracked.
  The "true" memory usage will be greater.
------------------------------------------------------------

------------------------------------------------------------
          Begin self-consistency iteration #    5

  Date     :  20220214, Time     :  214808.763
------------------------------------------------------------
  Pulay mixing of updated and previous charge densities.
  Renormalizing the density to the exact electron count on the 3D integration grid.
  | Formal number of electrons (from input files) :      72.0000000000
  | Integrated number of electrons on 3D grid     :      71.9999999389
  | Charge integration error                      :      -0.0000000611
  | Normalization factor for density and gradient :       1.0000000008

  Evaluating partitioned Hartree potential by multipole expansion.
  | Original multipole sum: apparent total charge =  -0.932254E-14
  | Sum of charges compensated after spline to logarithmic grids =   0.317628E-06
  | Analytical far-field extrapolation by fixed multipoles:
  | Hartree multipole sum: apparent total charge =  -0.976530E-14
  Summing up the Hartree potential.
  Time summed over all CPUs for potential: real work        4.699 s, elapsed        4.991 s
  | RMS charge density error from multipole expansion :   0.802554E-02
  | Average real-space part of the electrostatic potential :      0.54111578 eV

  Integrating Hamiltonian matrix: batch-based integration.
  Time summed over all CPUs for integration: real work       15.615 s, elapsed       16.329 s

  Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the (modified) LAPACK eigensolver.
  Starting LAPACK eigensolver
  Finished Cholesky decomposition
  | Time :     0.000 s
  Finished transformation to standard eigenproblem
  | Time :     0.000 s
  Finished solving standard eigenproblem
  | Time :     0.002 s
  Finished back-transformation of eigenvectors
  | Time :     0.000 s

  Obtaining occupation numbers and chemical potential using ELSI.
  | Chemical potential (Fermi level):    -7.02428685 eV
  What follows are estimated values for band gap, HOMO, LUMO, etc.
  | They are estimated on a discrete k-point grid and not necessarily exact.
  | For converged numbers, create a DOS and/or band structure plot on a denser k-grid.

  Highest occupied state (VBM) at     -8.62314859 eV (relative to internal zero)
  | Occupation number:      2.00000000
  | K-point:       1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)

  Lowest unoccupied state (CBM) at    -6.60328878 eV (relative to internal zero)
  | Occupation number:      0.00000000
  | K-point:     667 at    0.500000    0.500000    0.000000 (in units of recip. lattice)

  ESTIMATED overall HOMO-LUMO gap:      2.01985981 eV between HOMO at k-point 1 and LUMO at k-point 667
  | This appears to be an indirect band gap.
  | Smallest direct gap :      2.10706730 eV for k_point 620 at    0.500000    0.000000    0.500000 (in units of recip. lattice)
  The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid,
  this system is most likely an insulator or a semiconductor.

  Total energy components:
  | Sum of eigenvalues            :       -5397.77903214 Ha     -146881.04068950 eV
  | XC energy correction          :        -221.02269379 Ha       -6014.33350384 eV
  | XC potential correction       :         290.42963781 Ha        7902.99254468 eV
  | Free-atom electrostatic energy:       -3341.40796861 Ha      -90924.33700526 eV
  | Hartree energy correction     :          -0.36261902 Ha          -9.86736548 eV
  | Entropy correction            :          -0.00000000 Ha          -0.00000000 eV
  | ---------------------------
  | Total energy                  :       -8670.14267574 Ha     -235926.58601941 eV
  | Total energy, T -> 0          :       -8670.14267574 Ha     -235926.58601941 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :       -8670.14267574 Ha     -235926.58601941 eV

  Derived energy quantities:
  | Kinetic energy                :        9141.04202233 Ha      248740.40920015 eV
  | Electrostatic energy          :      -17590.16200428 Ha     -478652.66171572 eV
  | Energy correction for multipole
  | error in Hartree potential    :           0.00187398 Ha           0.05099361 eV
  | Sum of eigenvalues per atom                           :      -73440.52034475 eV
  | Total energy (T->0) per atom                          :     -117963.29300970 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy per atom                       :     -117963.29300970 eV
  Evaluating new KS density using the density matrix
  Evaluating density matrix
  Time summed over all CPUs for getting density from density matrix: real work       23.268 s, elapsed       24.269 s
  Integration grid: deviation in total charge (<rho> - N_e) =   4.575895E-12

  Self-consistency convergence accuracy:
  | Change of charge density      :  0.1187E-05
  | Change of sum of eigenvalues  : -0.8591E-03 eV
  | Change of total energy        :  0.6944E-07 eV


------------------------------------------------------------
  End self-consistency iteration #     5       :  max(cpu_time)    wall_clock(cpu1)
  | Time for this iteration                     :        3.212 s           3.212 s
  | Charge density update                       :        1.580 s           1.580 s
  | Density mixing & preconditioning            :        0.082 s           0.082 s
  | Hartree multipole update                    :        0.001 s           0.001 s
  | Hartree multipole summation                 :        0.316 s           0.316 s
  | Integration                                 :        1.028 s           1.029 s
  | Solution of K.-S. eqns.                     :        0.203 s           0.203 s
  | Total energy evaluation                     :        0.001 s           0.001 s

  Partial memory accounting:
  | Current value for overall tracked memory usage:
  |   Minimum:       12.625 MB (on task  0)
  |   Maximum:       12.761 MB (on task  1)
  |   Average:       12.659 MB
  | Peak value for overall tracked memory usage:
  |   Minimum:       57.194 MB (on task 10 after allocating d_wave)
  |   Maximum:       59.607 MB (on task  9 after allocating d_wave)
  |   Average:       58.399 MB
  | Largest tracked array allocation so far:
  |   Minimum:       16.621 MB (density_matrix_con on task 10)
  |   Maximum:       17.977 MB (density_matrix_con on task  9)
  |   Average:       17.290 MB
  Note:  These values currently only include a subset of arrays which are explicitly tracked.
  The "true" memory usage will be greater.
------------------------------------------------------------

------------------------------------------------------------
          Begin self-consistency iteration #    6

  Date     :  20220214, Time     :  214811.975
------------------------------------------------------------
  Pulay mixing of updated and previous charge densities.
  Renormalizing the density to the exact electron count on the 3D integration grid.
  | Formal number of electrons (from input files) :      72.0000000000
  | Integrated number of electrons on 3D grid     :      71.9999999877
  | Charge integration error                      :      -0.0000000123
  | Normalization factor for density and gradient :       1.0000000002

  Evaluating partitioned Hartree potential by multipole expansion.
  | Original multipole sum: apparent total charge =  -0.401189E-13
  | Sum of charges compensated after spline to logarithmic grids =   0.317627E-06
  | Analytical far-field extrapolation by fixed multipoles:
  | Hartree multipole sum: apparent total charge =  -0.397253E-13
  Summing up the Hartree potential.
  Time summed over all CPUs for potential: real work        4.710 s, elapsed        4.999 s
  | RMS charge density error from multipole expansion :   0.802552E-02
  | Average real-space part of the electrostatic potential :      0.54111418 eV

  Integrating Hamiltonian matrix: batch-based integration.
  Time summed over all CPUs for integration: real work       15.613 s, elapsed       16.352 s

  Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the (modified) LAPACK eigensolver.
  Starting LAPACK eigensolver
  Finished Cholesky decomposition
  | Time :     0.000 s
  Finished transformation to standard eigenproblem
  | Time :     0.001 s
  Finished solving standard eigenproblem
  | Time :     0.001 s
  Finished back-transformation of eigenvectors
  | Time :     0.000 s

  Obtaining occupation numbers and chemical potential using ELSI.
  | Chemical potential (Fermi level):    -7.02429001 eV
  What follows are estimated values for band gap, HOMO, LUMO, etc.
  | They are estimated on a discrete k-point grid and not necessarily exact.
  | For converged numbers, create a DOS and/or band structure plot on a denser k-grid.

  Highest occupied state (VBM) at     -8.62315078 eV (relative to internal zero)
  | Occupation number:      2.00000000
  | K-point:       1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)

  Lowest unoccupied state (CBM) at    -6.60328950 eV (relative to internal zero)
  | Occupation number:      0.00000000
  | K-point:     620 at    0.500000    0.000000    0.500000 (in units of recip. lattice)

  ESTIMATED overall HOMO-LUMO gap:      2.01986128 eV between HOMO at k-point 1 and LUMO at k-point 620
  | This appears to be an indirect band gap.
  | Smallest direct gap :      2.10706876 eV for k_point 667 at    0.500000    0.500000    0.000000 (in units of recip. lattice)
  The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid,
  this system is most likely an insulator or a semiconductor.

  Total energy components:
  | Sum of eigenvalues            :       -5397.77904401 Ha     -146881.04101250 eV
  | XC energy correction          :        -221.02269329 Ha       -6014.33349043 eV
  | XC potential correction       :         290.42963716 Ha        7902.99252685 eV
  | Free-atom electrostatic energy:       -3341.40796861 Ha      -90924.33700526 eV
  | Hartree energy correction     :          -0.36260698 Ha          -9.86703804 eV
  | Entropy correction            :          -0.00000000 Ha          -0.00000000 eV
  | ---------------------------
  | Total energy                  :       -8670.14267574 Ha     -235926.58601937 eV
  | Total energy, T -> 0          :       -8670.14267574 Ha     -235926.58601937 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :       -8670.14267574 Ha     -235926.58601937 eV

  Derived energy quantities:
  | Kinetic energy                :        9141.04201968 Ha      248740.40912818 eV
  | Electrostatic energy          :      -17590.16200213 Ha     -478652.66165712 eV
  | Energy correction for multipole
  | error in Hartree potential    :           0.00187398 Ha           0.05099349 eV
  | Sum of eigenvalues per atom                           :      -73440.52050625 eV
  | Total energy (T->0) per atom                          :     -117963.29300969 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy per atom                       :     -117963.29300969 eV
  Preliminary charge convergence reached. Turning off preconditioner.

  Evaluating new KS density using the density matrix
  Evaluating density matrix
  Time summed over all CPUs for getting density from density matrix: real work       23.280 s, elapsed       24.277 s
  Integration grid: deviation in total charge (<rho> - N_e) =   4.575895E-12

  Self-consistency convergence accuracy:
  | Change of charge density      :  0.4079E-06
  | Change of sum of eigenvalues  : -0.3230E-03 eV
  | Change of total energy        :  0.3598E-07 eV

  Electronic self-consistency reached - switching on the force computation.

  Electronic self-consistency reached - switching on the analytical stress tensor computation.


------------------------------------------------------------
  End self-consistency iteration #     6       :  max(cpu_time)    wall_clock(cpu1)
  | Time for this iteration                     :        3.216 s           3.216 s
  | Charge density & force component update     :        1.581 s           1.581 s
  | Density mixing                              :        0.082 s           0.082 s
  | Hartree multipole update                    :        0.001 s           0.001 s
  | Hartree multipole summation                 :        0.317 s           0.317 s
  | Hartree pot. SCF incomplete forces          :        0.997 s           0.997 s
  | Integration                                 :        1.030 s           1.030 s
  | Solution of K.-S. eqns.                     :        0.203 s           0.204 s
  | Total energy evaluation                     :        0.001 s           0.001 s

  Partial memory accounting:
  | Current value for overall tracked memory usage:
  |   Minimum:       12.625 MB (on task  0)
  |   Maximum:       12.761 MB (on task  1)
  |   Average:       12.659 MB
  | Peak value for overall tracked memory usage:
  |   Minimum:       57.194 MB (on task 10 after allocating d_wave)
  |   Maximum:       59.607 MB (on task  9 after allocating d_wave)
  |   Average:       58.399 MB
  | Largest tracked array allocation so far:
  |   Minimum:       16.621 MB (density_matrix_con on task 10)
  |   Maximum:       17.977 MB (density_matrix_con on task  9)
  |   Average:       17.290 MB
  Note:  These values currently only include a subset of arrays which are explicitly tracked.
  The "true" memory usage will be greater.
------------------------------------------------------------

------------------------------------------------------------
          Begin self-consistency iteration #    7

  Date     :  20220214, Time     :  214815.191
------------------------------------------------------------
  Pulay mixing of updated and previous charge densities.
  Renormalizing the density to the exact electron count on the 3D integration grid.
  | Formal number of electrons (from input files) :      72.0000000000
  | Integrated number of electrons on 3D grid     :      72.0000000022
  | Charge integration error                      :       0.0000000022
  | Normalization factor for density and gradient :       1.0000000000

  Evaluating partitioned Hartree potential by multipole expansion.
  | Original multipole sum: apparent total charge =  -0.394056E-13
  | Sum of charges compensated after spline to logarithmic grids =   0.317627E-06
  | Analytical far-field extrapolation by fixed multipoles:
  | Hartree multipole sum: apparent total charge =  -0.399959E-13
  Summing up the Hartree potential.
  Time summed over all CPUs for potential: real work       23.763 s, elapsed       23.764 s
  | RMS charge density error from multipole expansion :   0.802552E-02
  | Average real-space part of the electrostatic potential :      0.54111414 eV

  Integrating Hamiltonian matrix: batch-based integration.
  Time summed over all CPUs for integration: real work       15.624 s, elapsed       16.353 s

  Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the (modified) LAPACK eigensolver.
  Starting LAPACK eigensolver
  Finished Cholesky decomposition
  | Time :     0.001 s
  Finished transformation to standard eigenproblem
  | Time :     0.000 s
  Finished solving standard eigenproblem
  | Time :     0.002 s
  Finished back-transformation of eigenvectors
  | Time :     0.000 s

  Obtaining occupation numbers and chemical potential using ELSI.
  | Chemical potential (Fermi level):    -7.02428961 eV
  What follows are estimated values for band gap, HOMO, LUMO, etc.
  | They are estimated on a discrete k-point grid and not necessarily exact.
  | For converged numbers, create a DOS and/or band structure plot on a denser k-grid.

  Highest occupied state (VBM) at     -8.62315101 eV (relative to internal zero)
  | Occupation number:      2.00000000
  | K-point:       1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)

  Lowest unoccupied state (CBM) at    -6.60328951 eV (relative to internal zero)
  | Occupation number:      0.00000000
  | K-point:     620 at    0.500000    0.000000    0.500000 (in units of recip. lattice)

  ESTIMATED overall HOMO-LUMO gap:      2.01986151 eV between HOMO at k-point 1 and LUMO at k-point 620
  | This appears to be an indirect band gap.
  | Smallest direct gap :      2.10706896 eV for k_point 667 at    0.500000    0.500000    0.000000 (in units of recip. lattice)
  The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid,
  this system is most likely an insulator or a semiconductor.

  Total energy components:
  | Sum of eigenvalues            :       -5397.77904275 Ha     -146881.04097835 eV
  | XC energy correction          :        -221.02269334 Ha       -6014.33349159 eV
  | XC potential correction       :         290.42963721 Ha        7902.99252844 eV
  | Free-atom electrostatic energy:       -3341.40796861 Ha      -90924.33700526 eV
  | Hartree energy correction     :          -0.36260825 Ha          -9.86707261 eV
  | Entropy correction            :          -0.00000000 Ha          -0.00000000 eV
  | ---------------------------
  | Total energy                  :       -8670.14267574 Ha     -235926.58601938 eV
  | Total energy, T -> 0          :       -8670.14267574 Ha     -235926.58601938 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :       -8670.14267574 Ha     -235926.58601938 eV

  Derived energy quantities:
  | Kinetic energy                :        9141.04201995 Ha      248740.40913543 eV
  | Electrostatic energy          :      -17590.16200235 Ha     -478652.66166322 eV
  | Energy correction for multipole
  | error in Hartree potential    :           0.00187398 Ha           0.05099348 eV
  | Sum of eigenvalues per atom                           :      -73440.52048918 eV
  | Total energy (T->0) per atom                          :     -117963.29300969 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy per atom                       :     -117963.29300969 eV
  Evaluating new KS density using the density matrix
  Evaluating density matrix
  Time summed over all CPUs for getting density from density matrix: real work       23.276 s, elapsed       24.265 s
  Integration grid: deviation in total charge (<rho> - N_e) =   4.575895E-12

  atomic forces [eV/Ang]:
  -----------------------
  atom #    1
   Hellmann-Feynman              :  0.127323E-05  0.615560E-06 -0.238584E-08
   Ionic forces                  :  0.000000E+00  0.000000E+00  0.000000E+00
   Multipole                     : -0.662162E-10  0.637211E-11  0.347761E-10
   Hartree pot. SCF incomplete   : -0.345647E-06 -0.179691E-06 -0.191217E-08
   Pulay + GGA                   :  0.000000E+00  0.000000E+00  0.000000E+00
   ----------------------------------------------------------------
   Total forces(   1)            :  0.927519E-06  0.435875E-06 -0.426324E-08
  atom #    2
   Hellmann-Feynman              : -0.363672E-06 -0.397754E-06 -0.826404E-08
   Ionic forces                  :  0.000000E+00  0.000000E+00  0.000000E+00
   Multipole                     :  0.722058E-10  0.123480E-09 -0.412232E-11
   Hartree pot. SCF incomplete   :  0.952391E-07  0.111697E-06 -0.139708E-08
   Pulay + GGA                   :  0.000000E+00  0.000000E+00  0.000000E+00
   ----------------------------------------------------------------
   Total forces(   2)            : -0.268361E-06 -0.285933E-06 -0.966524E-08


  Self-consistency convergence accuracy:
  | Change of charge density      :  0.8721E-07
  | Change of sum of eigenvalues  :  0.3414E-04 eV
  | Change of total energy        : -0.4207E-08 eV
  | Change of forces              :  0.1070E-05 eV/A


------------------------------------------------------------
  End self-consistency iteration #     7       :  max(cpu_time)    wall_clock(cpu1)
  | Time for this iteration                     :        5.345 s           5.345 s
  | Charge density & force component update     :        1.581 s           1.581 s
  | Density mixing                              :        0.001 s           0.001 s
  | Hartree multipole update                    :        0.002 s           0.001 s
  | Hartree multipole summation                 :        1.493 s           1.493 s
  | Hartree pot. SCF incomplete forces          :        1.033 s           1.033 s
  | Integration                                 :        1.030 s           1.030 s
  | Solution of K.-S. eqns.                     :        0.204 s           0.204 s
  | Total energy evaluation                     :        0.001 s           0.001 s

  Partial memory accounting:
  | Current value for overall tracked memory usage:
  |   Minimum:       12.625 MB (on task  0)
  |   Maximum:       12.761 MB (on task  1)
  |   Average:       12.659 MB
  | Peak value for overall tracked memory usage:
  |   Minimum:       57.194 MB (on task 10 after allocating d_wave)
  |   Maximum:       59.607 MB (on task  9 after allocating d_wave)
  |   Average:       58.399 MB
  | Largest tracked array allocation so far:
  |   Minimum:       16.621 MB (density_matrix_con on task 10)
  |   Maximum:       17.977 MB (density_matrix_con on task  9)
  |   Average:       17.290 MB
  Note:  These values currently only include a subset of arrays which are explicitly tracked.
  The "true" memory usage will be greater.
------------------------------------------------------------

------------------------------------------------------------
          Begin self-consistency iteration #    8

  Date     :  20220214, Time     :  214820.536
------------------------------------------------------------
  Pulay mixing of updated and previous charge densities.
  Renormalizing the density to the exact electron count on the 3D integration grid.
  | Formal number of electrons (from input files) :      72.0000000000
  | Integrated number of electrons on 3D grid     :      72.0000000001
  | Charge integration error                      :       0.0000000001
  | Normalization factor for density and gradient :       1.0000000000

  Evaluating partitioned Hartree potential by multipole expansion.
  | Original multipole sum: apparent total charge =  -0.761054E-13
  | Sum of charges compensated after spline to logarithmic grids =   0.317627E-06
  | Analytical far-field extrapolation by fixed multipoles:
  | Hartree multipole sum: apparent total charge =  -0.767695E-13
  Summing up the Hartree potential.
  Time summed over all CPUs for potential: real work       23.849 s, elapsed       23.850 s
  | RMS charge density error from multipole expansion :   0.802552E-02
  | Average real-space part of the electrostatic potential :      0.54111414 eV

  Integrating Hamiltonian matrix: batch-based integration.
  Time summed over all CPUs for integration: real work       15.629 s, elapsed       16.336 s

  Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the (modified) LAPACK eigensolver.
  Starting LAPACK eigensolver
  Finished Cholesky decomposition
  | Time :     0.001 s
  Finished transformation to standard eigenproblem
  | Time :     0.000 s
  Finished solving standard eigenproblem
  | Time :     0.002 s
  Finished back-transformation of eigenvectors
  | Time :     0.000 s

  Obtaining occupation numbers and chemical potential using ELSI.
  | Chemical potential (Fermi level):    -7.02428962 eV
  What follows are estimated values for band gap, HOMO, LUMO, etc.
  | They are estimated on a discrete k-point grid and not necessarily exact.
  | For converged numbers, create a DOS and/or band structure plot on a denser k-grid.

  Highest occupied state (VBM) at     -8.62315101 eV (relative to internal zero)
  | Occupation number:      2.00000000
  | K-point:       1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)

  Lowest unoccupied state (CBM) at    -6.60328951 eV (relative to internal zero)
  | Occupation number:      0.00000000
  | K-point:     620 at    0.500000    0.000000    0.500000 (in units of recip. lattice)

  ESTIMATED overall HOMO-LUMO gap:      2.01986150 eV between HOMO at k-point 1 and LUMO at k-point 620
  | This appears to be an indirect band gap.
  | Smallest direct gap :      2.10706896 eV for k_point 667 at    0.500000    0.500000    0.000000 (in units of recip. lattice)
  The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid,
  this system is most likely an insulator or a semiconductor.

  Total energy components:
  | Sum of eigenvalues            :       -5397.77904277 Ha     -146881.04097891 eV
  | XC energy correction          :        -221.02269333 Ha       -6014.33349156 eV
  | XC potential correction       :         290.42963721 Ha        7902.99252840 eV
  | Free-atom electrostatic energy:       -3341.40796861 Ha      -90924.33700526 eV
  | Hartree energy correction     :          -0.36260823 Ha          -9.86707204 eV
  | Entropy correction            :          -0.00000000 Ha          -0.00000000 eV
  | ---------------------------
  | Total energy                  :       -8670.14267574 Ha     -235926.58601938 eV
  | Total energy, T -> 0          :       -8670.14267574 Ha     -235926.58601938 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :       -8670.14267574 Ha     -235926.58601938 eV

  Derived energy quantities:
  | Kinetic energy                :        9141.04201992 Ha      248740.40913469 eV
  | Electrostatic energy          :      -17590.16200232 Ha     -478652.66166251 eV
  | Energy correction for multipole
  | error in Hartree potential    :           0.00187398 Ha           0.05099348 eV
  | Sum of eigenvalues per atom                           :      -73440.52048946 eV
  | Total energy (T->0) per atom                          :     -117963.29300969 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy per atom                       :     -117963.29300969 eV
  Evaluating new KS density using the density matrix
  Evaluating density matrix
  Time summed over all CPUs for getting density from density matrix: real work       23.318 s, elapsed       24.276 s
  
  Evaluating density-matrix-based force terms: batch-based integration
  Evaluating density matrix
  Evaluating density matrix
  Integration grid: deviation in total charge (<rho> - N_e) =   4.547474E-12

  atomic forces [eV/Ang]:
  -----------------------
  atom #    1
   Hellmann-Feynman              :  0.899536E-06  0.388117E-06 -0.654333E-09
   Ionic forces                  :  0.000000E+00  0.000000E+00  0.000000E+00
   Multipole                     :  0.907689E-10 -0.708098E-10 -0.666386E-10
   Hartree pot. SCF incomplete   : -0.246049E-06 -0.118150E-06 -0.149809E-08
   Pulay + GGA                   :  0.568700E-07 -0.778221E-07  0.336730E-06
   ----------------------------------------------------------------
   Total forces(   1)            :  0.710447E-06  0.192074E-06  0.334511E-06
  atom #    2
   Hellmann-Feynman              : -0.283806E-06 -0.303519E-06 -0.977451E-08
   Ionic forces                  :  0.000000E+00  0.000000E+00  0.000000E+00
   Multipole                     :  0.534739E-10  0.988966E-10 -0.304281E-11
   Hartree pot. SCF incomplete   :  0.722775E-07  0.845108E-07 -0.994287E-09
   Pulay + GGA                   :  0.197531E-06  0.182876E-06  0.144572E-07
   ----------------------------------------------------------------
   Total forces(   2)            : -0.139443E-07 -0.360330E-07  0.368535E-08


  Analytical stress tensor components [eV]         xx                  yy                  zz                  xy                  xz                  yz
  -----------------------------------------------------------------------------------------------------------------------------------------------------------
    Nuclear Hellmann-Feynman      :    -0.6708968828E+02   -0.6708759700E+02   -0.6708759700E+02   -0.3819218770E-12   -0.2618542657E-12   -0.2401156390E-12
    Multipole Hellmann-Feynman    :    -0.5461349585E+02   -0.5461378262E+02   -0.5461378262E+02   -0.1082751689E-10    0.4021649130E-10   -0.3325594473E-10
    On-site Multipole corrections :    -0.1591398278E+01   -0.1591398277E+01   -0.1591398277E+01    0.2397521597E-09    0.7424583009E-10   -0.4949722006E-10
    Strain deriv. of the orbitals :     0.1232594300E+03    0.1232573929E+03    0.1232573929E+03    0.9225261906E-09   -0.2360966643E-08   -0.4720208255E-08
  -----------------------------------------------------------------------------------------------------------------------------------------------------------
  Sum of all contributions        :    -0.3515240915E-01   -0.3538502877E-01   -0.3538502627E-01    0.1151068912E-08   -0.2246766176E-08   -0.4803201535E-08

  +-------------------------------------------------------------------+
  |              Analytical stress tensor - Symmetrized               |
  |                  Cartesian components [eV/A**3]                   |
  +-------------------------------------------------------------------+
  |                x                y                z                |
  |                                                                   |
  |  x        -0.00055677       0.00000000      -0.00000000           |
  |  y         0.00000000      -0.00056045      -0.00000000           |
  |  z        -0.00000000      -0.00000000      -0.00056045           |
  |                                                                   |
  |  Pressure:       0.00055923   [eV/A**3]                           |
  |                                                                   |
  +-------------------------------------------------------------------+


  Self-consistency convergence accuracy:
  | Change of charge density      :  0.7762E-08
  | Change of sum of eigenvalues  : -0.5592E-06 eV
  | Change of total energy        : -0.1485E-08 eV
  | Change of forces              :  0.3214E-06 eV/A

  Writing Kohn-Sham eigenvalues.
  K-point:       1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)

  State    Occupation    Eigenvalue [Ha]    Eigenvalue [eV]
      1       2.00000       -1428.060992       -38859.51673
      2       2.00000        -218.069792        -5933.98097
      3       2.00000        -195.456226        -5318.63451
      4       2.00000        -195.456226        -5318.63451
      5       2.00000        -195.456226        -5318.63451
      6       2.00000         -88.510616        -2408.49641
      7       2.00000         -45.745174        -1244.78951
      8       2.00000         -38.565295        -1049.41507
      9       2.00000         -38.565295        -1049.41507
     10       2.00000         -38.565295        -1049.41507
     11       2.00000         -28.156001         -766.16376
     12       2.00000         -28.156001         -766.16376
     13       2.00000         -28.156001         -766.16376
     14       2.00000         -28.155883         -766.16055
     15       2.00000         -28.155883         -766.16055
     16       2.00000          -8.967061         -244.00613
     17       2.00000          -7.768644         -211.39556
     18       2.00000          -6.657404         -181.15719
     19       2.00000          -6.657404         -181.15719
     20       2.00000          -6.657404         -181.15719
     21       2.00000          -5.748045         -156.41226
     22       2.00000          -5.748045         -156.41226
     23       2.00000          -5.748045         -156.41226
     24       2.00000          -3.309784          -90.06381
     25       2.00000          -3.309784          -90.06381
     26       2.00000          -3.309784          -90.06381
     27       2.00000          -3.309451          -90.05476
     28       2.00000          -3.309451          -90.05476
     29       2.00000          -1.264836          -34.41794
     30       2.00000          -0.715245          -19.46282
     31       2.00000          -0.715245          -19.46282
     32       2.00000          -0.715245          -19.46282
     33       2.00000          -0.696425          -18.95069
     34       2.00000          -0.316895           -8.62315
     35       2.00000          -0.316895           -8.62315
     36       2.00000          -0.316895           -8.62315
     37       0.00000          -0.182608           -4.96901
     38       0.00000          -0.174135           -4.73845
     39       0.00000          -0.174135           -4.73845
     40       0.00000          -0.174135           -4.73845
     41       0.00000          -0.137856           -3.75124
     42       0.00000          -0.137856           -3.75124
     43       0.00000          -0.030428           -0.82800
     44       0.00000           0.054623            1.48636
     45       0.00000           0.054623            1.48636

  What follows are estimated values for band gap, HOMO, LUMO, etc.
  | They are estimated on a discrete k-point grid and not necessarily exact.
  | For converged numbers, create a DOS and/or band structure plot on a denser k-grid.

  Highest occupied state (VBM) at     -8.62315101 eV (relative to internal zero)
  | Occupation number:      2.00000000
  | K-point:       1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)

  Lowest unoccupied state (CBM) at    -6.60328951 eV (relative to internal zero)
  | Occupation number:      0.00000000
  | K-point:     620 at    0.500000    0.000000    0.500000 (in units of recip. lattice)

  ESTIMATED overall HOMO-LUMO gap:      2.01986150 eV between HOMO at k-point 1 and LUMO at k-point 620
  | This appears to be an indirect band gap.
  | Smallest direct gap :      2.10706896 eV for k_point 667 at    0.500000    0.500000    0.000000 (in units of recip. lattice)
  The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid,
  this system is most likely an insulator or a semiconductor.
  | Chemical Potential                          :    -7.02428962 eV

  Self-consistency cycle converged.


------------------------------------------------------------
  End self-consistency iteration #     8       :  max(cpu_time)    wall_clock(cpu1)
  | Time for this iteration                     :       54.382 s          54.382 s
  | Charge density & force component update     :       50.614 s          50.615 s
  | Density mixing                              :        0.001 s           0.001 s
  | Hartree multipole update                    :        0.002 s           0.001 s
  | Hartree multipole summation                 :        1.498 s           1.499 s
  | Hartree pot. SCF incomplete forces          :        1.032 s           1.032 s
  | Integration                                 :        1.029 s           1.028 s
  | Solution of K.-S. eqns.                     :        0.204 s           0.204 s
  | Total energy evaluation                     :        0.001 s           0.001 s

  Partial memory accounting:
  | Current value for overall tracked memory usage:
  |   Minimum:       12.625 MB (on task  0)
  |   Maximum:       12.761 MB (on task  1)
  |   Average:       12.659 MB
  | Peak value for overall tracked memory usage:
  |   Minimum:       61.275 MB (on task 12 after allocating d_wave)
  |   Maximum:       64.095 MB (on task  9 after allocating d_wave)
  |   Average:       62.571 MB
  | Largest tracked array allocation so far:
  |   Minimum:       16.621 MB (density_matrix_con on task 10)
  |   Maximum:       17.977 MB (density_matrix_con on task  9)
  |   Average:       17.290 MB
  Note:  These values currently only include a subset of arrays which are explicitly tracked.
  The "true" memory usage will be greater.
------------------------------------------------------------

  Energy and forces in a compact form:
  | Total energy uncorrected      :         -0.235926586019378E+06 eV
  | Total energy corrected        :         -0.235926586019378E+06 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :         -0.235926586019378E+06 eV
  Total atomic forces (unitary forces cleaned) [eV/Ang]:
  |    1          0.362195642669100E-06          0.114053488435918E-06          0.165412937992565E-06
  |    2         -0.362195642669100E-06         -0.114053488435918E-06         -0.165412937992565E-06

  ------------------------------------ 
  Start decomposition of the XC Energy 
  ------------------------------------ 
  X and C from original XC functional choice 
  Hartree-Fock Energy :          0.000000000 Ha              0.000000000 eV
  X Energy            :       -216.845244810 Ha          -5900.659333512 eV
  C Energy            :         -4.177448525 Ha           -113.674158046 eV
  Total XC Energy     :       -221.022693335 Ha          -6014.333491557 eV
  ------------------------------------ 
  LDA X and C from self-consistent density 
  X Energy LDA        :       -210.632824897 Ha          -5731.610786597 eV
  C Energy LDA        :         -6.661853783 Ha           -181.278264762 eV
  ------------------------------------ 
  End decomposition of the XC Energy 
  ------------------------------------ 

------------------------------------------------------------
  Relaxation / MD: End force evaluation.       :  max(cpu_time)    wall_clock(cpu1)
  | Time for this force evaluation              :       81.820 s          81.833 s

------------------------------------------------------------
  Geometry optimization: Attempting to predict improved coordinates.

  +-------------------------------------------------------------------+
  | Generalized derivatives on lattice vectors [eV/A]                 |
  +-------------------------------------------------------------------+
  |lattice_vector       0.00556129      -0.00559809      -0.00559809  |
  |lattice_vector      -0.00556129       0.00559809      -0.00559809  |
  |lattice_vector      -0.00556129      -0.00559809       0.00559809  |
  +-------------------------------------------------------------------+
  | Forces on lattice vectors cleaned from atomic contributions [eV/A]|
  +-------------------------------------------------------------------+
  |lattice_vector      -0.00556129       0.00559809       0.00559809  |
  |lattice_vector       0.00556129      -0.00559809       0.00559809  |
  |lattice_vector       0.00556129       0.00559809      -0.00559809  |
  +-------------------------------------------------------------------+
  Symmetrized total atomic cartesian forces [eV/Ang]:
  |   1     0.0000000000E+00     0.0000000000E+00     0.0000000000E+00
  |   2     0.0000000000E+00     0.0000000000E+00     0.0000000000E+00
  +-------------------------------------------------------------------+
  | Symmetrized forces on lattice vectors cleaned from symmetrized
  | atomic contributions [eV/A]|
  +-------------------------------------------------------------------+
  |lattice_vector       0.00000000       0.00558582       0.00558582  |
  |lattice_vector       0.00558582       0.00000000       0.00558582  |
  |lattice_vector       0.00558582       0.00558582       0.00000000  |
  +-------------------------------------------------------------------+
  Net remaining forces (excluding translations, rotations) in present geometry:
  || Forces on atoms   || =   0.000000E+00 eV/A.
  || Forces on lattice || =   0.558582E-02 eV/A^3.
  Maximum force component is  0.558582E-02 eV/A.
  Present geometry is not yet converged.

  | lattice  1          0.632091129912407E+01
  Symmetry-reduced forces:
  | lattice  1          0.167574672677557E-01
  Relaxation step number      2: Predicting new coordinates.

  Advancing geometry using trust radius method.
  | True / expected gain: -3.90E-05 eV / -9.39E-06 eV =    4.1497
  | Harmonic / expected gain: -1.70E-05 eV / -9.39E-06 eV =    1.8132
  | Using harmonic gain <DX|-(F0+F1)/2> instead of DE to judge step.
  | Hessian eigenvalues (eV/A^2): 4.22E+00 ... 4.22E+00
  | Use Quasi-Newton step of length |H^-1 F| = 3.97E-03 A.
  Finished advancing geometry
  | Time :      0.002 s
  Updated atomic structure:
                         x [A]             y [A]             z [A]
  lattice_vector         0.00000000        3.16243887        3.16243887
  lattice_vector         3.16243887        0.00000000        3.16243887
  lattice_vector         3.16243887        3.16243887        0.00000000

            atom         0.00000000        0.00000000        0.00000000  Ba
            atom         3.16243887        3.16243887        3.16243887  S

  Fractional coordinates:
                         L1                L2                L3
       atom_frac         0.00000000        0.00000000        0.00000000  Ba
       atom_frac         0.50000000        0.50000000        0.50000000  S
------------------------------------------------------------
  Writing the current geometry to file "geometry.in.next_step".

  Quantities derived from the lattice vectors:
  | Reciprocal lattice vector 1: -0.993408  0.993408  0.993408
  | Reciprocal lattice vector 2:  0.993408 -0.993408  0.993408
  | Reciprocal lattice vector 3:  0.993408  0.993408 -0.993408
  | Unit cell volume                               :   0.632552E+02  A^3

  Range separation radius for Ewald summation (hartree_convergence_parameter):      4.58503596 bohr.

------------------------------------------------------------
          Begin self-consistency loop: Re-initialization.

  Date     :  20220214, Time     :  214914.922
------------------------------------------------------------

  Initializing index lists of integration centers etc. from given atomic structure:
  Mapping all atomic coordinates to central unit cell.

  Initializing the k-points
  Using symmetry for reducing the k-points
  | k-points reduced from:     1728 to      868
  | Number of k-points                             :       868
  The eigenvectors in the calculations are COMPLEX.
  | K-points in task   0:        54
  | K-points in task   1:        55
  | K-points in task   2:        55
  | K-points in task   3:        55
  | K-points in task   4:        55
  | K-points in task   5:        54
  | K-points in task   6:        54
  | K-points in task   7:        54
  | K-points in task   8:        54
  | K-points in task   9:        54
  | K-points in task  10:        54
  | K-points in task  11:        54
  | K-points in task  12:        54
  | K-points in task  13:        54
  | K-points in task  14:        54
  | K-points in task  15:        54
  | Number of basis functions in the Hamiltonian integrals :      4598
  | Number of basis functions in a single unit cell        :        99
  | Number of centers in hartree potential         :      1010
  | Number of centers in hartree multipole         :       606
  | Number of centers in electron density summation:       432
  | Number of centers in basis integrals           :       453
  | Number of centers in integrals                 :       137
  | Number of centers in hamiltonian               :       582
  | Consuming       4855 KiB for k_phase.
  | Number of super-cells (origin) [n_cells]                     :        2197
  | Number of super-cells (after PM_index) [n_cells]             :         358
  | Number of super-cells in hamiltonian [n_cells_in_hamiltonian]:         358
  | Size of matrix packed + index [n_hamiltonian_matrix_size] :      390937
  Partitioning the integration grid into batches with parallel hashing+maxmin method.
  | Number of batches:      734
  | Maximal batch size:     142
  | Minimal batch size:      50
  | Average batch size:      74.757
  | Standard deviation of batch sizes:      16.586

  Integration load balanced across    16 MPI tasks.
  Work distribution over tasks is as follows:
  Initializing partition tables, free-atom densities, potentials, etc. across the integration grid (initialize_grid_storage).
  | Species        1: outer_partition_radius set to              8.016324652127386 AA .
  | Species        2: outer_partition_radius set to              6.016333975203386 AA .
  | Species        3: outer_partition_radius set to              6.012827091137924 AA .
  | The sparse table of interatomic distances needs       1463.85 kbyte instead of      1641.67 kbyte of memory.
  | Net number of integration points:    54872
  | of which are non-zero points    :    46608
  | Numerical average free-atom electrostatic potential    :    -16.68800458 eV
  Renormalizing the initial density to the exact electron count on the 3D integration grid.
  | Initial density: Formal number of electrons (from input files) :      72.0000000000
  | Integrated number of electrons on 3D grid     :      72.0011225460
  | Charge integration error                      :       0.0011225460
  | Normalization factor for density and gradient :       0.9999844093
  Renormalizing the free-atom superposition density to the exact electron count on the 3D integration grid.
  | Formal number of electrons (from input files) :      72.0000000000
  | Integrated number of electrons on 3D grid     :      72.0011225460
  | Charge integration error                      :       0.0011225460
  | Normalization factor for density and gradient :       0.9999844093
  Obtaining max. number of non-zero basis functions in each batch (get_n_compute_maxes).
  Calculating total energy contributions from superposition of free atom densities.
  Initialize hartree_potential_storage
  Integrating overlap matrix.
  Time summed over all CPUs for integration: real work       12.267 s, elapsed       12.888 s
  Orthonormalizing eigenvectors

  End scf reinitialization - timings           :  max(cpu_time)    wall_clock(cpu1)
  | Time for scf. reinitialization              :        1.283 s           1.284 s
  | Boundary condition initialization           :        0.116 s           0.106 s
  | Integration                                 :        0.811 s           0.810 s
  | Grid partitioning                           :        0.057 s           0.057 s
  | Preloading free-atom quantities on grid     :        0.188 s           0.189 s
  | Free-atom superposition energy              :        0.020 s           0.020 s
  | K.-S. eigenvector reorthonormalization      :        0.061 s           0.060 s
------------------------------------------------------------
  Evaluating new KS density using the density matrix
  Evaluating density matrix
  Time summed over all CPUs for getting density from density matrix: real work       23.353 s, elapsed       24.198 s
  Integration grid: deviation in total charge (<rho> - N_e) =   4.575895E-12

  Time for density update prior                :  max(cpu_time)    wall_clock(cpu1)
  | self-consistency iterative process          :        1.601 s           1.600 s

------------------------------------------------------------
          Begin self-consistency iteration #    1

  Date     :  20220214, Time     :  214917.806
------------------------------------------------------------
  Renormalizing the density to the exact electron count on the 3D integration grid.
  | Formal number of electrons (from input files) :      72.0000000000
  | Integrated number of electrons on 3D grid     :      72.0000000000
  | Charge integration error                      :       0.0000000000
  | Normalization factor for density and gradient :       1.0000000000

  Evaluating partitioned Hartree potential by multipole expansion.
  | Original multipole sum: apparent total charge =   0.166846E-12
  | Sum of charges compensated after spline to logarithmic grids =   0.318449E-06
  | Analytical far-field extrapolation by fixed multipoles:
  | Hartree multipole sum: apparent total charge =   0.166625E-12
  Summing up the Hartree potential.
  | Estimated reciprocal-space cutoff momentum G_max:         2.09134157 bohr^-1 .
  | Reciprocal lattice points for long-range Hartree potential:      58
  Time summed over all CPUs for potential: real work        4.695 s, elapsed        4.887 s
  | RMS charge density error from multipole expansion :   0.801431E-02
  | Average real-space part of the electrostatic potential :      0.54079222 eV

  Integrating Hamiltonian matrix: batch-based integration.
  Time summed over all CPUs for integration: real work       15.624 s, elapsed       16.339 s
  Decreasing sparse matrix size:
  | Tolerance:  0.1000E-12
  Hamiltonian matrix
  | Array has   265861 nonzero elements out of   390937 elements
  | Sparsity factor is 0.320
  Overlap matrix
  | Array has   242705 nonzero elements out of   390937 elements
  | Sparsity factor is 0.379
  New size of hamiltonian matrix:      267257

  Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the (modified) LAPACK eigensolver.
  Singularity check in k-point 16, task 0 (analysis for other k-points/tasks may follow below):
  Starting LAPACK eigensolver
  Finished Cholesky decomposition
  | Time :     0.000 s
  Finished transformation to standard eigenproblem
  | Time :     0.001 s
  Finished solving standard eigenproblem
  | Time :     0.001 s
  Finished back-transformation of eigenvectors
  | Time :     0.000 s

  Obtaining occupation numbers and chemical potential using ELSI.
  | Chemical potential (Fermi level):    -7.01131581 eV
  Writing Kohn-Sham eigenvalues.
  K-point:       1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)

  State    Occupation    Eigenvalue [Ha]    Eigenvalue [eV]
      1       2.00000       -1428.061192       -38859.52220
      2       2.00000        -218.069967        -5933.98573
      3       2.00000        -195.456404        -5318.63936
      4       2.00000        -195.456404        -5318.63936
      5       2.00000        -195.456404        -5318.63936
      6       2.00000         -88.510390        -2408.49026
      7       2.00000         -45.745314        -1244.79334
      8       2.00000         -38.565436        -1049.41891
      9       2.00000         -38.565436        -1049.41891
     10       2.00000         -38.565436        -1049.41891
     11       2.00000         -28.156145         -766.16769
     12       2.00000         -28.156145         -766.16769
     13       2.00000         -28.156145         -766.16769
     14       2.00000         -28.156027         -766.16448
     15       2.00000         -28.156027         -766.16448
     16       2.00000          -8.967149         -244.00854
     17       2.00000          -7.768366         -211.38800
     18       2.00000          -6.657488         -181.15946
     19       2.00000          -6.657488         -181.15946
     20       2.00000          -6.657488         -181.15946
     21       2.00000          -5.747772         -156.40483
     22       2.00000          -5.747772         -156.40483
     23       2.00000          -5.747772         -156.40483
     24       2.00000          -3.309857          -90.06579
     25       2.00000          -3.309857          -90.06579
     26       2.00000          -3.309857          -90.06579
     27       2.00000          -3.309524          -90.05673
     28       2.00000          -3.309524          -90.05673
     29       2.00000          -1.264767          -34.41605
     30       2.00000          -0.715175          -19.46089
     31       2.00000          -0.715175          -19.46089
     32       2.00000          -0.715175          -19.46089
     33       2.00000          -0.695995          -18.93898
     34       2.00000          -0.316559           -8.61401
     35       2.00000          -0.316559           -8.61401
     36       2.00000          -0.316559           -8.61401
     37       0.00000          -0.182631           -4.96964
     38       0.00000          -0.173810           -4.72961
     39       0.00000          -0.173810           -4.72961
     40       0.00000          -0.173810           -4.72961
     41       0.00000          -0.137614           -3.74466
     42       0.00000          -0.137614           -3.74466
     43       0.00000          -0.030156           -0.82059
     44       0.00000           0.054589            1.48544
     45       0.00000           0.054589            1.48544

  What follows are estimated values for band gap, HOMO, LUMO, etc.
  | They are estimated on a discrete k-point grid and not necessarily exact.
  | For converged numbers, create a DOS and/or band structure plot on a denser k-grid.

  Highest occupied state (VBM) at     -8.61401136 eV (relative to internal zero)
  | Occupation number:      2.00000000
  | K-point:       1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)

  Lowest unoccupied state (CBM) at    -6.59080013 eV (relative to internal zero)
  | Occupation number:      0.00000000
  | K-point:     620 at    0.500000    0.000000    0.500000 (in units of recip. lattice)

  ESTIMATED overall HOMO-LUMO gap:      2.02321123 eV between HOMO at k-point 1 and LUMO at k-point 620
  | This appears to be an indirect band gap.
  | Smallest direct gap :      2.11182313 eV for k_point 667 at    0.500000    0.500000    0.000000 (in units of recip. lattice)
  The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid,
  this system is most likely an insulator or a semiconductor.

  Total energy components:
  | Sum of eigenvalues            :       -5397.77830127 Ha     -146881.02080175 eV
  | XC energy correction          :        -221.02143773 Ha       -6014.29932475 eV
  | XC potential correction       :         290.42795479 Ha        7902.94674743 eV
  | Free-atom electrostatic energy:       -3341.41706852 Ha      -90924.58462627 eV
  | Hartree energy correction     :          -0.35382765 Ha          -9.62814019 eV
  | Entropy correction            :          -0.00000000 Ha          -0.00000000 eV
  | ---------------------------
  | Total energy                  :       -8670.14268037 Ha     -235926.58614553 eV
  | Total energy, T -> 0          :       -8670.14268037 Ha     -235926.58614553 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :       -8670.14268037 Ha     -235926.58614553 eV

  Derived energy quantities:
  | Kinetic energy                :        9141.03214969 Ha      248740.14055217 eV
  | Electrostatic energy          :      -17590.15339234 Ha     -478652.42737294 eV
  | Energy correction for multipole
  | error in Hartree potential    :           0.00186996 Ha           0.05088433 eV
  | Sum of eigenvalues per atom                           :      -73440.51040088 eV
  | Total energy (T->0) per atom                          :     -117963.29307276 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy per atom                       :     -117963.29307276 eV
  Evaluating new KS density using the density matrix
  Evaluating density matrix
  Time summed over all CPUs for getting density from density matrix: real work       23.093 s, elapsed       23.939 s
  Integration grid: deviation in total charge (<rho> - N_e) =   4.746425E-12

  Self-consistency convergence accuracy:
  | Change of charge density      :  0.6327E-01
  | Change of sum of eigenvalues  : -0.1469E+06 eV
  | Change of total energy        : -0.2359E+06 eV


------------------------------------------------------------
  End self-consistency iteration #     1       :  max(cpu_time)    wall_clock(cpu1)
  | Time for this iteration                     :        3.106 s           3.107 s
  | Charge density update                       :        1.557 s           1.557 s
  | Density mixing & preconditioning            :        0.000 s           0.001 s
  | Hartree multipole update                    :        0.001 s           0.001 s
  | Hartree multipole summation                 :        0.310 s           0.310 s
  | Integration                                 :        1.036 s           1.036 s
  | Solution of K.-S. eqns.                     :        0.200 s           0.200 s
  | Total energy evaluation                     :        0.001 s           0.001 s

  Partial memory accounting:
  | Current value for overall tracked memory usage:
  |   Minimum:       12.462 MB (on task  0)
  |   Maximum:       12.598 MB (on task  1)
  |   Average:       12.496 MB
  | Peak value for overall tracked memory usage:
  |   Minimum:       61.275 MB (on task 12 after allocating d_wave)
  |   Maximum:       64.095 MB (on task  9 after allocating d_wave)
  |   Average:       62.571 MB
  | Largest tracked array allocation so far:
  |   Minimum:       17.212 MB (density_matrix_con on task 13)
  |   Maximum:       18.306 MB (density_matrix_con on task  3)
  |   Average:       17.431 MB
  Note:  These values currently only include a subset of arrays which are explicitly tracked.
  The "true" memory usage will be greater.
------------------------------------------------------------

------------------------------------------------------------
          Begin self-consistency iteration #    2

  Date     :  20220214, Time     :  214920.913
------------------------------------------------------------
  Pulay mixing of updated and previous charge densities.
  Renormalizing the density to the exact electron count on the 3D integration grid.
  | Formal number of electrons (from input files) :      72.0000000000
  | Integrated number of electrons on 3D grid     :      71.9999766955
  | Charge integration error                      :      -0.0000233045
  | Normalization factor for density and gradient :       1.0000003237

  Evaluating partitioned Hartree potential by multipole expansion.
  | Original multipole sum: apparent total charge =   0.161829E-12
  | Sum of charges compensated after spline to logarithmic grids =   0.318273E-06
  | Analytical far-field extrapolation by fixed multipoles:
  | Hartree multipole sum: apparent total charge =   0.161435E-12
  Summing up the Hartree potential.
  Time summed over all CPUs for potential: real work        4.688 s, elapsed        4.874 s
  | RMS charge density error from multipole expansion :   0.801386E-02
  | Average real-space part of the electrostatic potential :      0.54085283 eV

  Integrating Hamiltonian matrix: batch-based integration.
  Time summed over all CPUs for integration: real work       15.434 s, elapsed       16.179 s

  Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the (modified) LAPACK eigensolver.
  Starting LAPACK eigensolver
  Finished Cholesky decomposition
  | Time :     0.000 s
  Finished transformation to standard eigenproblem
  | Time :     0.000 s
  Finished solving standard eigenproblem
  | Time :     0.002 s
  Finished back-transformation of eigenvectors
  | Time :     0.000 s

  Obtaining occupation numbers and chemical potential using ELSI.
  | Chemical potential (Fermi level):    -7.01134633 eV
  What follows are estimated values for band gap, HOMO, LUMO, etc.
  | They are estimated on a discrete k-point grid and not necessarily exact.
  | For converged numbers, create a DOS and/or band structure plot on a denser k-grid.

  Highest occupied state (VBM) at     -8.61398563 eV (relative to internal zero)
  | Occupation number:      2.00000000
  | K-point:       1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)

  Lowest unoccupied state (CBM) at    -6.59077881 eV (relative to internal zero)
  | Occupation number:      0.00000000
  | K-point:     620 at    0.500000    0.000000    0.500000 (in units of recip. lattice)

  ESTIMATED overall HOMO-LUMO gap:      2.02320682 eV between HOMO at k-point 1 and LUMO at k-point 620
  | This appears to be an indirect band gap.
  | Smallest direct gap :      2.11180990 eV for k_point 667 at    0.500000    0.500000    0.000000 (in units of recip. lattice)
  The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid,
  this system is most likely an insulator or a semiconductor.

  Total energy components:
  | Sum of eigenvalues            :       -5397.77521227 Ha     -146880.93674556 eV
  | XC energy correction          :        -221.02157686 Ha       -6014.30311062 eV
  | XC potential correction       :         290.42813815 Ha        7902.95173672 eV
  | Free-atom electrostatic energy:       -3341.41706852 Ha      -90924.58462627 eV
  | Hartree energy correction     :          -0.35696087 Ha          -9.71339952 eV
  | Entropy correction            :          -0.00000000 Ha          -0.00000000 eV
  | ---------------------------
  | Total energy                  :       -8670.14268036 Ha     -235926.58614525 eV
  | Total energy, T -> 0          :       -8670.14268036 Ha     -235926.58614525 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :       -8670.14268036 Ha     -235926.58614525 eV

  Derived energy quantities:
  | Kinetic energy                :        9141.03803399 Ha      248740.30067207 eV
  | Electrostatic energy          :      -17590.15913750 Ha     -478652.58370670 eV
  | Energy correction for multipole
  | error in Hartree potential    :           0.00186980 Ha           0.05087989 eV
  | Sum of eigenvalues per atom                           :      -73440.46837278 eV
  | Total energy (T->0) per atom                          :     -117963.29307262 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy per atom                       :     -117963.29307262 eV
  Evaluating new KS density using the density matrix
  Evaluating density matrix
  Time summed over all CPUs for getting density from density matrix: real work       23.071 s, elapsed       23.947 s
  Integration grid: deviation in total charge (<rho> - N_e) =   4.732215E-12

  Self-consistency convergence accuracy:
  | Change of charge density      :  0.1273E-03
  | Change of sum of eigenvalues  :  0.8406E-01 eV
  | Change of total energy        :  0.2787E-06 eV


------------------------------------------------------------
  End self-consistency iteration #     2       :  max(cpu_time)    wall_clock(cpu1)
  | Time for this iteration                     :        3.174 s           3.173 s
  | Charge density update                       :        1.557 s           1.557 s
  | Density mixing & preconditioning            :        0.085 s           0.085 s
  | Hartree multipole update                    :        0.001 s           0.002 s
  | Hartree multipole summation                 :        0.309 s           0.309 s
  | Integration                                 :        1.019 s           1.019 s
  | Solution of K.-S. eqns.                     :        0.200 s           0.200 s
  | Total energy evaluation                     :        0.001 s           0.001 s

  Partial memory accounting:
  | Current value for overall tracked memory usage:
  |   Minimum:       12.462 MB (on task  0)
  |   Maximum:       12.598 MB (on task  1)
  |   Average:       12.496 MB
  | Peak value for overall tracked memory usage:
  |   Minimum:       61.275 MB (on task 12 after allocating d_wave)
  |   Maximum:       64.095 MB (on task  9 after allocating d_wave)
  |   Average:       62.571 MB
  | Largest tracked array allocation so far:
  |   Minimum:       17.212 MB (density_matrix_con on task 13)
  |   Maximum:       18.306 MB (density_matrix_con on task  3)
  |   Average:       17.431 MB
  Note:  These values currently only include a subset of arrays which are explicitly tracked.
  The "true" memory usage will be greater.
------------------------------------------------------------

------------------------------------------------------------
          Begin self-consistency iteration #    3

  Date     :  20220214, Time     :  214924.087
------------------------------------------------------------
  Pulay mixing of updated and previous charge densities.
  Renormalizing the density to the exact electron count on the 3D integration grid.
  | Formal number of electrons (from input files) :      72.0000000000
  | Integrated number of electrons on 3D grid     :      71.9999880284
  | Charge integration error                      :      -0.0000119716
  | Normalization factor for density and gradient :       1.0000001663

  Evaluating partitioned Hartree potential by multipole expansion.
  | Original multipole sum: apparent total charge =   0.136886E-12
  | Sum of charges compensated after spline to logarithmic grids =   0.318650E-06
  | Analytical far-field extrapolation by fixed multipoles:
  | Hartree multipole sum: apparent total charge =   0.136468E-12
  Summing up the Hartree potential.
  Time summed over all CPUs for potential: real work        4.714 s, elapsed        4.877 s
  | RMS charge density error from multipole expansion :   0.801357E-02
  | Average real-space part of the electrostatic potential :      0.54088555 eV

  Integrating Hamiltonian matrix: batch-based integration.
  Time summed over all CPUs for integration: real work       15.427 s, elapsed       16.180 s

  Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the (modified) LAPACK eigensolver.
  Starting LAPACK eigensolver
  Finished Cholesky decomposition
  | Time :     0.001 s
  Finished transformation to standard eigenproblem
  | Time :     0.000 s
  Finished solving standard eigenproblem
  | Time :     0.001 s
  Finished back-transformation of eigenvectors
  | Time :     0.001 s

  Obtaining occupation numbers and chemical potential using ELSI.
  | Chemical potential (Fermi level):    -7.01162898 eV
  What follows are estimated values for band gap, HOMO, LUMO, etc.
  | They are estimated on a discrete k-point grid and not necessarily exact.
  | For converged numbers, create a DOS and/or band structure plot on a denser k-grid.

  Highest occupied state (VBM) at     -8.61397669 eV (relative to internal zero)
  | Occupation number:      2.00000000
  | K-point:       1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)

  Lowest unoccupied state (CBM) at    -6.59076773 eV (relative to internal zero)
  | Occupation number:      0.00000000
  | K-point:     620 at    0.500000    0.000000    0.500000 (in units of recip. lattice)

  ESTIMATED overall HOMO-LUMO gap:      2.02320896 eV between HOMO at k-point 1 and LUMO at k-point 620
  | This appears to be an indirect band gap.
  | Smallest direct gap :      2.11180709 eV for k_point 667 at    0.500000    0.500000    0.000000 (in units of recip. lattice)
  The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid,
  this system is most likely an insulator or a semiconductor.

  Total energy components:
  | Sum of eigenvalues            :       -5397.77372444 Ha     -146880.89625973 eV
  | XC energy correction          :        -221.02164018 Ha       -6014.30483368 eV
  | XC potential correction       :         290.42822157 Ha        7902.95400689 eV
  | Free-atom electrostatic energy:       -3341.41706852 Ha      -90924.58462627 eV
  | Hartree energy correction     :          -0.35846881 Ha          -9.75443256 eV
  | Entropy correction            :          -0.00000000 Ha          -0.00000000 eV
  | ---------------------------
  | Total energy                  :       -8670.14268037 Ha     -235926.58614536 eV
  | Total energy, T -> 0          :       -8670.14268037 Ha     -235926.58614536 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :       -8670.14268037 Ha     -235926.58614536 eV

  Derived energy quantities:
  | Kinetic energy                :        9141.04040326 Ha      248740.36514315 eV
  | Electrostatic energy          :      -17590.16144345 Ha     -478652.64645482 eV
  | Energy correction for multipole
  | error in Hartree potential    :           0.00186970 Ha           0.05087703 eV
  | Sum of eigenvalues per atom                           :      -73440.44812987 eV
  | Total energy (T->0) per atom                          :     -117963.29307268 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy per atom                       :     -117963.29307268 eV
  Evaluating new KS density using the density matrix
  Evaluating density matrix
  Time summed over all CPUs for getting density from density matrix: real work       23.047 s, elapsed       23.964 s
  Integration grid: deviation in total charge (<rho> - N_e) =   4.632739E-12

  Self-consistency convergence accuracy:
  | Change of charge density      :  0.9896E-04
  | Change of sum of eigenvalues  :  0.4049E-01 eV
  | Change of total energy        : -0.1089E-06 eV


------------------------------------------------------------
  End self-consistency iteration #     3       :  max(cpu_time)    wall_clock(cpu1)
  | Time for this iteration                     :        3.180 s           3.180 s
  | Charge density update                       :        1.559 s           1.559 s
  | Density mixing & preconditioning            :        0.089 s           0.089 s
  | Hartree multipole update                    :        0.001 s           0.001 s
  | Hartree multipole summation                 :        0.309 s           0.309 s
  | Integration                                 :        1.019 s           1.019 s
  | Solution of K.-S. eqns.                     :        0.201 s           0.202 s
  | Total energy evaluation                     :        0.001 s           0.001 s

  Partial memory accounting:
  | Current value for overall tracked memory usage:
  |   Minimum:       12.462 MB (on task  0)
  |   Maximum:       12.598 MB (on task  1)
  |   Average:       12.496 MB
  | Peak value for overall tracked memory usage:
  |   Minimum:       61.275 MB (on task 12 after allocating d_wave)
  |   Maximum:       64.095 MB (on task  9 after allocating d_wave)
  |   Average:       62.571 MB
  | Largest tracked array allocation so far:
  |   Minimum:       17.212 MB (density_matrix_con on task 13)
  |   Maximum:       18.306 MB (density_matrix_con on task  3)
  |   Average:       17.431 MB
  Note:  These values currently only include a subset of arrays which are explicitly tracked.
  The "true" memory usage will be greater.
------------------------------------------------------------

------------------------------------------------------------
          Begin self-consistency iteration #    4

  Date     :  20220214, Time     :  214927.267
------------------------------------------------------------
  Pulay mixing of updated and previous charge densities.
  Renormalizing the density to the exact electron count on the 3D integration grid.
  | Formal number of electrons (from input files) :      72.0000000000
  | Integrated number of electrons on 3D grid     :      71.9999714653
  | Charge integration error                      :      -0.0000285347
  | Normalization factor for density and gradient :       1.0000003963

  Evaluating partitioned Hartree potential by multipole expansion.
  | Original multipole sum: apparent total charge =   0.181015E-12
  | Sum of charges compensated after spline to logarithmic grids =   0.324395E-06
  | Analytical far-field extrapolation by fixed multipoles:
  | Hartree multipole sum: apparent total charge =   0.180769E-12
  Summing up the Hartree potential.
  Time summed over all CPUs for potential: real work        4.743 s, elapsed        4.881 s
  | RMS charge density error from multipole expansion :   0.801200E-02
  | Average real-space part of the electrostatic potential :      0.54099083 eV

  Integrating Hamiltonian matrix: batch-based integration.
  Time summed over all CPUs for integration: real work       15.453 s, elapsed       16.186 s

  Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the (modified) LAPACK eigensolver.
  Starting LAPACK eigensolver
  Finished Cholesky decomposition
  | Time :     0.000 s
  Finished transformation to standard eigenproblem
  | Time :     0.000 s
  Finished solving standard eigenproblem
  | Time :     0.001 s
  Finished back-transformation of eigenvectors
  | Time :     0.000 s

  Obtaining occupation numbers and chemical potential using ELSI.
  | Chemical potential (Fermi level):    -7.01131661 eV
  What follows are estimated values for band gap, HOMO, LUMO, etc.
  | They are estimated on a discrete k-point grid and not necessarily exact.
  | For converged numbers, create a DOS and/or band structure plot on a denser k-grid.

  Highest occupied state (VBM) at     -8.61398171 eV (relative to internal zero)
  | Occupation number:      2.00000000
  | K-point:       1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)

  Lowest unoccupied state (CBM) at    -6.59074282 eV (relative to internal zero)
  | Occupation number:      0.00000000
  | K-point:     620 at    0.500000    0.000000    0.500000 (in units of recip. lattice)

  ESTIMATED overall HOMO-LUMO gap:      2.02323889 eV between HOMO at k-point 1 and LUMO at k-point 620
  | This appears to be an indirect band gap.
  | Smallest direct gap :      2.11182183 eV for k_point 667 at    0.500000    0.500000    0.000000 (in units of recip. lattice)
  The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid,
  this system is most likely an insulator or a semiconductor.

  Total energy components:
  | Sum of eigenvalues            :       -5397.77150669 Ha     -146880.83591166 eV
  | XC energy correction          :        -221.02168345 Ha       -6014.30601126 eV
  | XC potential correction       :         290.42827822 Ha        7902.95554837 eV
  | Free-atom electrostatic energy:       -3341.41706852 Ha      -90924.58462627 eV
  | Hartree energy correction     :          -0.36070006 Ha          -9.81514798 eV
  | Entropy correction            :          -0.00000000 Ha          -0.00000000 eV
  | ---------------------------
  | Total energy                  :       -8670.14268049 Ha     -235926.58614879 eV
  | Total energy, T -> 0          :       -8670.14268049 Ha     -235926.58614879 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :       -8670.14268049 Ha     -235926.58614879 eV

  Derived energy quantities:
  | Kinetic energy                :        9141.03721386 Ha      248740.27835528 eV
  | Electrostatic energy          :      -17590.15821091 Ha     -478652.55849282 eV
  | Energy correction for multipole
  | error in Hartree potential    :           0.00186916 Ha           0.05086234 eV
  | Sum of eigenvalues per atom                           :      -73440.41795583 eV
  | Total energy (T->0) per atom                          :     -117963.29307440 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy per atom                       :     -117963.29307440 eV
  Evaluating new KS density using the density matrix
  Evaluating density matrix
  Time summed over all CPUs for getting density from density matrix: real work       23.168 s, elapsed       24.029 s
  Integration grid: deviation in total charge (<rho> - N_e) =   4.718004E-12

  Self-consistency convergence accuracy:
  | Change of charge density      :  0.1097E-03
  | Change of sum of eigenvalues  :  0.6035E-01 eV
  | Change of total energy        : -0.3438E-05 eV


------------------------------------------------------------
  End self-consistency iteration #     4       :  max(cpu_time)    wall_clock(cpu1)
  | Time for this iteration                     :        3.183 s           3.183 s
  | Charge density update                       :        1.562 s           1.562 s
  | Density mixing & preconditioning            :        0.089 s           0.089 s
  | Hartree multipole update                    :        0.001 s           0.001 s
  | Hartree multipole summation                 :        0.309 s           0.310 s
  | Integration                                 :        1.019 s           1.019 s
  | Solution of K.-S. eqns.                     :        0.200 s           0.201 s
  | Total energy evaluation                     :        0.001 s           0.001 s

  Partial memory accounting:
  | Current value for overall tracked memory usage:
  |   Minimum:       12.462 MB (on task  0)
  |   Maximum:       12.598 MB (on task  1)
  |   Average:       12.496 MB
  | Peak value for overall tracked memory usage:
  |   Minimum:       61.275 MB (on task 12 after allocating d_wave)
  |   Maximum:       64.095 MB (on task  9 after allocating d_wave)
  |   Average:       62.571 MB
  | Largest tracked array allocation so far:
  |   Minimum:       17.212 MB (density_matrix_con on task 13)
  |   Maximum:       18.306 MB (density_matrix_con on task  3)
  |   Average:       17.431 MB
  Note:  These values currently only include a subset of arrays which are explicitly tracked.
  The "true" memory usage will be greater.
------------------------------------------------------------

------------------------------------------------------------
          Begin self-consistency iteration #    5

  Date     :  20220214, Time     :  214930.450
------------------------------------------------------------
  Pulay mixing of updated and previous charge densities.
  Renormalizing the density to the exact electron count on the 3D integration grid.
  | Formal number of electrons (from input files) :      72.0000000000
  | Integrated number of electrons on 3D grid     :      71.9999994906
  | Charge integration error                      :      -0.0000005094
  | Normalization factor for density and gradient :       1.0000000071

  Evaluating partitioned Hartree potential by multipole expansion.
  | Original multipole sum: apparent total charge =   0.229399E-12
  | Sum of charges compensated after spline to logarithmic grids =   0.321404E-06
  | Analytical far-field extrapolation by fixed multipoles:
  | Hartree multipole sum: apparent total charge =   0.230456E-12
  Summing up the Hartree potential.
  Time summed over all CPUs for potential: real work        4.775 s, elapsed        4.937 s
  | RMS charge density error from multipole expansion :   0.801196E-02
  | Average real-space part of the electrostatic potential :      0.54099759 eV

  Integrating Hamiltonian matrix: batch-based integration.
  Time summed over all CPUs for integration: real work       15.544 s, elapsed       16.224 s

  Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the (modified) LAPACK eigensolver.
  Starting LAPACK eigensolver
  Finished Cholesky decomposition
  | Time :     0.000 s
  Finished transformation to standard eigenproblem
  | Time :     0.000 s
  Finished solving standard eigenproblem
  | Time :     0.002 s
  Finished back-transformation of eigenvectors
  | Time :     0.000 s

  Obtaining occupation numbers and chemical potential using ELSI.
  | Chemical potential (Fermi level):    -7.01131513 eV
  What follows are estimated values for band gap, HOMO, LUMO, etc.
  | They are estimated on a discrete k-point grid and not necessarily exact.
  | For converged numbers, create a DOS and/or band structure plot on a denser k-grid.

  Highest occupied state (VBM) at     -8.61394534 eV (relative to internal zero)
  | Occupation number:      2.00000000
  | K-point:       1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)

  Lowest unoccupied state (CBM) at    -6.59074762 eV (relative to internal zero)
  | Occupation number:      0.00000000
  | K-point:     620 at    0.500000    0.000000    0.500000 (in units of recip. lattice)

  ESTIMATED overall HOMO-LUMO gap:      2.02319773 eV between HOMO at k-point 1 and LUMO at k-point 620
  | This appears to be an indirect band gap.
  | Smallest direct gap :      2.11178302 eV for k_point 667 at    0.500000    0.500000    0.000000 (in units of recip. lattice)
  The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid,
  this system is most likely an insulator or a semiconductor.

  Total energy components:
  | Sum of eigenvalues            :       -5397.77144346 Ha     -146880.83419106 eV
  | XC energy correction          :        -221.02168791 Ha       -6014.30613254 eV
  | XC potential correction       :         290.42828406 Ha        7902.95570717 eV
  | Free-atom electrostatic energy:       -3341.41706852 Ha      -90924.58462627 eV
  | Hartree energy correction     :          -0.36076467 Ha          -9.81690611 eV
  | Entropy correction            :          -0.00000000 Ha          -0.00000000 eV
  | ---------------------------
  | Total energy                  :       -8670.14268049 Ha     -235926.58614880 eV
  | Total energy, T -> 0          :       -8670.14268049 Ha     -235926.58614880 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :       -8670.14268049 Ha     -235926.58614880 eV

  Derived energy quantities:
  | Kinetic energy                :        9141.03720928 Ha      248740.27823042 eV
  | Electrostatic energy          :      -17590.15820186 Ha     -478652.55824668 eV
  | Energy correction for multipole
  | error in Hartree potential    :           0.00186915 Ha           0.05086222 eV
  | Sum of eigenvalues per atom                           :      -73440.41709553 eV
  | Total energy (T->0) per atom                          :     -117963.29307440 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy per atom                       :     -117963.29307440 eV
  Evaluating new KS density using the density matrix
  Evaluating density matrix
  Time summed over all CPUs for getting density from density matrix: real work       23.277 s, elapsed       24.083 s
  Integration grid: deviation in total charge (<rho> - N_e) =   4.746425E-12

  Self-consistency convergence accuracy:
  | Change of charge density      :  0.9644E-05
  | Change of sum of eigenvalues  :  0.1721E-02 eV
  | Change of total energy        : -0.8860E-08 eV


------------------------------------------------------------
  End self-consistency iteration #     5       :  max(cpu_time)    wall_clock(cpu1)
  | Time for this iteration                     :        3.192 s           3.192 s
  | Charge density update                       :        1.566 s           1.566 s
  | Density mixing & preconditioning            :        0.087 s           0.087 s
  | Hartree multipole update                    :        0.001 s           0.002 s
  | Hartree multipole summation                 :        0.313 s           0.313 s
  | Integration                                 :        1.022 s           1.021 s
  | Solution of K.-S. eqns.                     :        0.202 s           0.202 s
  | Total energy evaluation                     :        0.001 s           0.001 s

  Partial memory accounting:
  | Current value for overall tracked memory usage:
  |   Minimum:       12.462 MB (on task  0)
  |   Maximum:       12.598 MB (on task  1)
  |   Average:       12.496 MB
  | Peak value for overall tracked memory usage:
  |   Minimum:       61.275 MB (on task 12 after allocating d_wave)
  |   Maximum:       64.095 MB (on task  9 after allocating d_wave)
  |   Average:       62.571 MB
  | Largest tracked array allocation so far:
  |   Minimum:       17.212 MB (density_matrix_con on task 13)
  |   Maximum:       18.306 MB (density_matrix_con on task  3)
  |   Average:       17.431 MB
  Note:  These values currently only include a subset of arrays which are explicitly tracked.
  The "true" memory usage will be greater.
------------------------------------------------------------

------------------------------------------------------------
          Begin self-consistency iteration #    6

  Date     :  20220214, Time     :  214933.642
------------------------------------------------------------
  Pulay mixing of updated and previous charge densities.
  Renormalizing the density to the exact electron count on the 3D integration grid.
  | Formal number of electrons (from input files) :      72.0000000000
  | Integrated number of electrons on 3D grid     :      72.0000001875
  | Charge integration error                      :       0.0000001875
  | Normalization factor for density and gradient :       0.9999999974

  Evaluating partitioned Hartree potential by multipole expansion.
  | Original multipole sum: apparent total charge =   0.109657E-12
  | Sum of charges compensated after spline to logarithmic grids =   0.318386E-06
  | Analytical far-field extrapolation by fixed multipoles:
  | Hartree multipole sum: apparent total charge =   0.110837E-12
  Summing up the Hartree potential.
  Time summed over all CPUs for potential: real work        4.771 s, elapsed        4.942 s
  | RMS charge density error from multipole expansion :   0.801192E-02
  | Average real-space part of the electrostatic potential :      0.54099048 eV

  Integrating Hamiltonian matrix: batch-based integration.
  Time summed over all CPUs for integration: real work       15.536 s, elapsed       16.255 s

  Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the (modified) LAPACK eigensolver.
  Starting LAPACK eigensolver
  Finished Cholesky decomposition
  | Time :     0.000 s
  Finished transformation to standard eigenproblem
  | Time :     0.001 s
  Finished solving standard eigenproblem
  | Time :     0.001 s
  Finished back-transformation of eigenvectors
  | Time :     0.000 s

  Obtaining occupation numbers and chemical potential using ELSI.
  | Chemical potential (Fermi level):    -7.01131096 eV
  What follows are estimated values for band gap, HOMO, LUMO, etc.
  | They are estimated on a discrete k-point grid and not necessarily exact.
  | For converged numbers, create a DOS and/or band structure plot on a denser k-grid.

  Highest occupied state (VBM) at     -8.61395711 eV (relative to internal zero)
  | Occupation number:      2.00000000
  | K-point:       1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)

  Lowest unoccupied state (CBM) at    -6.59075048 eV (relative to internal zero)
  | Occupation number:      0.00000000
  | K-point:     620 at    0.500000    0.000000    0.500000 (in units of recip. lattice)

  ESTIMATED overall HOMO-LUMO gap:      2.02320663 eV between HOMO at k-point 1 and LUMO at k-point 620
  | This appears to be an indirect band gap.
  | Smallest direct gap :      2.11179126 eV for k_point 667 at    0.500000    0.500000    0.000000 (in units of recip. lattice)
  The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid,
  this system is most likely an insulator or a semiconductor.

  Total energy components:
  | Sum of eigenvalues            :       -5397.77145932 Ha     -146880.83462264 eV
  | XC energy correction          :        -221.02168643 Ha       -6014.30609227 eV
  | XC potential correction       :         290.42828211 Ha        7902.95565417 eV
  | Free-atom electrostatic energy:       -3341.41706852 Ha      -90924.58462627 eV
  | Hartree energy correction     :          -0.36074833 Ha          -9.81646154 eV
  | Entropy correction            :          -0.00000000 Ha          -0.00000000 eV
  | ---------------------------
  | Total energy                  :       -8670.14268049 Ha     -235926.58614855 eV
  | Total energy, T -> 0          :       -8670.14268049 Ha     -235926.58614855 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :       -8670.14268049 Ha     -235926.58614855 eV

  Derived energy quantities:
  | Kinetic energy                :        9141.03718345 Ha      248740.27752763 eV
  | Electrostatic energy          :      -17590.15817751 Ha     -478652.55758391 eV
  | Energy correction for multipole
  | error in Hartree potential    :           0.00186915 Ha           0.05086212 eV
  | Sum of eigenvalues per atom                           :      -73440.41731132 eV
  | Total energy (T->0) per atom                          :     -117963.29307427 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy per atom                       :     -117963.29307427 eV
  Evaluating new KS density using the density matrix
  Evaluating density matrix
  Time summed over all CPUs for getting density from density matrix: real work       23.191 s, elapsed       24.026 s
  Integration grid: deviation in total charge (<rho> - N_e) =   4.732215E-12

  Self-consistency convergence accuracy:
  | Change of charge density      :  0.4384E-05
  | Change of sum of eigenvalues  : -0.4316E-03 eV
  | Change of total energy        :  0.2544E-06 eV


------------------------------------------------------------
  End self-consistency iteration #     6       :  max(cpu_time)    wall_clock(cpu1)
  | Time for this iteration                     :        3.190 s           3.191 s
  | Charge density update                       :        1.563 s           1.563 s
  | Density mixing & preconditioning            :        0.086 s           0.087 s
  | Hartree multipole update                    :        0.001 s           0.001 s
  | Hartree multipole summation                 :        0.313 s           0.313 s
  | Integration                                 :        1.024 s           1.024 s
  | Solution of K.-S. eqns.                     :        0.202 s           0.202 s
  | Total energy evaluation                     :        0.001 s           0.001 s

  Partial memory accounting:
  | Current value for overall tracked memory usage:
  |   Minimum:       12.462 MB (on task  0)
  |   Maximum:       12.598 MB (on task  1)
  |   Average:       12.496 MB
  | Peak value for overall tracked memory usage:
  |   Minimum:       61.275 MB (on task 12 after allocating d_wave)
  |   Maximum:       64.095 MB (on task  9 after allocating d_wave)
  |   Average:       62.571 MB
  | Largest tracked array allocation so far:
  |   Minimum:       17.212 MB (density_matrix_con on task 13)
  |   Maximum:       18.306 MB (density_matrix_con on task  3)
  |   Average:       17.431 MB
  Note:  These values currently only include a subset of arrays which are explicitly tracked.
  The "true" memory usage will be greater.
------------------------------------------------------------

------------------------------------------------------------
          Begin self-consistency iteration #    7

  Date     :  20220214, Time     :  214936.833
------------------------------------------------------------
  Pulay mixing of updated and previous charge densities.
  Renormalizing the density to the exact electron count on the 3D integration grid.
  | Formal number of electrons (from input files) :      72.0000000000
  | Integrated number of electrons on 3D grid     :      71.9999999861
  | Charge integration error                      :      -0.0000000139
  | Normalization factor for density and gradient :       1.0000000002

  Evaluating partitioned Hartree potential by multipole expansion.
  | Original multipole sum: apparent total charge =   0.156122E-12
  | Sum of charges compensated after spline to logarithmic grids =   0.318393E-06
  | Analytical far-field extrapolation by fixed multipoles:
  | Hartree multipole sum: apparent total charge =   0.156048E-12
  Summing up the Hartree potential.
  Time summed over all CPUs for potential: real work        4.681 s, elapsed        4.866 s
  | RMS charge density error from multipole expansion :   0.801192E-02
  | Average real-space part of the electrostatic potential :      0.54099028 eV

  Integrating Hamiltonian matrix: batch-based integration.
  Time summed over all CPUs for integration: real work       15.428 s, elapsed       16.174 s

  Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the (modified) LAPACK eigensolver.
  Starting LAPACK eigensolver
  Finished Cholesky decomposition
  | Time :     0.000 s
  Finished transformation to standard eigenproblem
  | Time :     0.000 s
  Finished solving standard eigenproblem
  | Time :     0.002 s
  Finished back-transformation of eigenvectors
  | Time :     0.000 s

  Obtaining occupation numbers and chemical potential using ELSI.
  | Chemical potential (Fermi level):    -7.01131130 eV
  What follows are estimated values for band gap, HOMO, LUMO, etc.
  | They are estimated on a discrete k-point grid and not necessarily exact.
  | For converged numbers, create a DOS and/or band structure plot on a denser k-grid.

  Highest occupied state (VBM) at     -8.61395736 eV (relative to internal zero)
  | Occupation number:      2.00000000
  | K-point:       1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)

  Lowest unoccupied state (CBM) at    -6.59075061 eV (relative to internal zero)
  | Occupation number:      0.00000000
  | K-point:     620 at    0.500000    0.000000    0.500000 (in units of recip. lattice)

  ESTIMATED overall HOMO-LUMO gap:      2.02320674 eV between HOMO at k-point 1 and LUMO at k-point 620
  | This appears to be an indirect band gap.
  | Smallest direct gap :      2.11179137 eV for k_point 667 at    0.500000    0.500000    0.000000 (in units of recip. lattice)
  The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid,
  this system is most likely an insulator or a semiconductor.

  Total energy components:
  | Sum of eigenvalues            :       -5397.77146134 Ha     -146880.83467770 eV
  | XC energy correction          :        -221.02168639 Ha       -6014.30609107 eV
  | XC potential correction       :         290.42828206 Ha        7902.95565270 eV
  | Free-atom electrostatic energy:       -3341.41706852 Ha      -90924.58462627 eV
  | Hartree energy correction     :          -0.36074630 Ha          -9.81640620 eV
  | Entropy correction            :          -0.00000000 Ha          -0.00000000 eV
  | ---------------------------
  | Total energy                  :       -8670.14268049 Ha     -235926.58614855 eV
  | Total energy, T -> 0          :       -8670.14268049 Ha     -235926.58614855 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :       -8670.14268049 Ha     -235926.58614855 eV

  Derived energy quantities:
  | Kinetic energy                :        9141.03718360 Ha      248740.27753182 eV
  | Electrostatic energy          :      -17590.15817770 Ha     -478652.55758930 eV
  | Energy correction for multipole
  | error in Hartree potential    :           0.00186915 Ha           0.05086208 eV
  | Sum of eigenvalues per atom                           :      -73440.41733885 eV
  | Total energy (T->0) per atom                          :     -117963.29307427 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy per atom                       :     -117963.29307427 eV
  Preliminary charge convergence reached. Turning off preconditioner.

  Evaluating new KS density using the density matrix
  Evaluating density matrix
  Time summed over all CPUs for getting density from density matrix: real work       23.081 s, elapsed       23.968 s
  Integration grid: deviation in total charge (<rho> - N_e) =   4.746425E-12

  Self-consistency convergence accuracy:
  | Change of charge density      :  0.1276E-06
  | Change of sum of eigenvalues  : -0.5506E-04 eV
  | Change of total energy        :  0.2623E-08 eV

  Electronic self-consistency reached - switching on the force computation.

  Electronic self-consistency reached - switching on the analytical stress tensor computation.


------------------------------------------------------------
  End self-consistency iteration #     7       :  max(cpu_time)    wall_clock(cpu1)
  | Time for this iteration                     :        3.179 s           3.179 s
  | Charge density & force component update     :        1.559 s           1.559 s
  | Density mixing                              :        0.090 s           0.090 s
  | Hartree multipole update                    :        0.001 s           0.002 s
  | Hartree multipole summation                 :        0.308 s           0.308 s
  | Hartree pot. SCF incomplete forces          :        1.032 s           1.032 s
  | Integration                                 :        1.019 s           1.019 s
  | Solution of K.-S. eqns.                     :        0.201 s           0.200 s
  | Total energy evaluation                     :        0.001 s           0.001 s

  Partial memory accounting:
  | Current value for overall tracked memory usage:
  |   Minimum:       12.462 MB (on task  0)
  |   Maximum:       12.598 MB (on task  1)
  |   Average:       12.496 MB
  | Peak value for overall tracked memory usage:
  |   Minimum:       61.275 MB (on task 12 after allocating d_wave)
  |   Maximum:       64.095 MB (on task  9 after allocating d_wave)
  |   Average:       62.571 MB
  | Largest tracked array allocation so far:
  |   Minimum:       17.212 MB (density_matrix_con on task 13)
  |   Maximum:       18.306 MB (density_matrix_con on task  3)
  |   Average:       17.431 MB
  Note:  These values currently only include a subset of arrays which are explicitly tracked.
  The "true" memory usage will be greater.
------------------------------------------------------------

------------------------------------------------------------
          Begin self-consistency iteration #    8

  Date     :  20220214, Time     :  214940.012
------------------------------------------------------------
  Pulay mixing of updated and previous charge densities.
  Renormalizing the density to the exact electron count on the 3D integration grid.
  | Formal number of electrons (from input files) :      72.0000000000
  | Integrated number of electrons on 3D grid     :      72.0000000070
  | Charge integration error                      :       0.0000000070
  | Normalization factor for density and gradient :       0.9999999999

  Evaluating partitioned Hartree potential by multipole expansion.
  | Original multipole sum: apparent total charge =   0.156761E-12
  | Sum of charges compensated after spline to logarithmic grids =   0.318392E-06
  | Analytical far-field extrapolation by fixed multipoles:
  | Hartree multipole sum: apparent total charge =   0.156245E-12
  Summing up the Hartree potential.
  Time summed over all CPUs for potential: real work       23.178 s, elapsed       23.179 s
  | RMS charge density error from multipole expansion :   0.801192E-02
  | Average real-space part of the electrostatic potential :      0.54099024 eV

  Integrating Hamiltonian matrix: batch-based integration.
  Time summed over all CPUs for integration: real work       15.435 s, elapsed       16.194 s

  Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the (modified) LAPACK eigensolver.
  Starting LAPACK eigensolver
  Finished Cholesky decomposition
  | Time :     0.000 s
  Finished transformation to standard eigenproblem
  | Time :     0.000 s
  Finished solving standard eigenproblem
  | Time :     0.002 s
  Finished back-transformation of eigenvectors
  | Time :     0.000 s

  Obtaining occupation numbers and chemical potential using ELSI.
  | Chemical potential (Fermi level):    -7.01131153 eV
  What follows are estimated values for band gap, HOMO, LUMO, etc.
  | They are estimated on a discrete k-point grid and not necessarily exact.
  | For converged numbers, create a DOS and/or band structure plot on a denser k-grid.

  Highest occupied state (VBM) at     -8.61395739 eV (relative to internal zero)
  | Occupation number:      2.00000000
  | K-point:       1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)

  Lowest unoccupied state (CBM) at    -6.59075063 eV (relative to internal zero)
  | Occupation number:      0.00000000
  | K-point:     620 at    0.500000    0.000000    0.500000 (in units of recip. lattice)

  ESTIMATED overall HOMO-LUMO gap:      2.02320675 eV between HOMO at k-point 1 and LUMO at k-point 620
  | This appears to be an indirect band gap.
  | Smallest direct gap :      2.11179138 eV for k_point 667 at    0.500000    0.500000    0.000000 (in units of recip. lattice)
  The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid,
  this system is most likely an insulator or a semiconductor.

  Total energy components:
  | Sum of eigenvalues            :       -5397.77146232 Ha     -146880.83470433 eV
  | XC energy correction          :        -221.02168635 Ha       -6014.30609007 eV
  | XC potential correction       :         290.42828201 Ha        7902.95565140 eV
  | Free-atom electrostatic energy:       -3341.41706852 Ha      -90924.58462627 eV
  | Hartree energy correction     :          -0.36074531 Ha          -9.81637927 eV
  | Entropy correction            :          -0.00000000 Ha          -0.00000000 eV
  | ---------------------------
  | Total energy                  :       -8670.14268049 Ha     -235926.58614855 eV
  | Total energy, T -> 0          :       -8670.14268049 Ha     -235926.58614855 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :       -8670.14268049 Ha     -235926.58614855 eV

  Derived energy quantities:
  | Kinetic energy                :        9141.03718275 Ha      248740.27750850 eV
  | Electrostatic energy          :      -17590.15817688 Ha     -478652.55756698 eV
  | Energy correction for multipole
  | error in Hartree potential    :           0.00186915 Ha           0.05086208 eV
  | Sum of eigenvalues per atom                           :      -73440.41735216 eV
  | Total energy (T->0) per atom                          :     -117963.29307427 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy per atom                       :     -117963.29307427 eV
  Evaluating new KS density using the density matrix
  Evaluating density matrix
  Time summed over all CPUs for getting density from density matrix: real work       23.083 s, elapsed       23.955 s
  Integration grid: deviation in total charge (<rho> - N_e) =   4.718004E-12

  atomic forces [eV/Ang]:
  -----------------------
  atom #    1
   Hellmann-Feynman              : -0.420394E-06 -0.546398E-06  0.196129E-05
   Ionic forces                  :  0.000000E+00  0.000000E+00  0.000000E+00
   Multipole                     : -0.545263E-10 -0.656232E-10 -0.144670E-09
   Hartree pot. SCF incomplete   :  0.949325E-07  0.161066E-06 -0.166553E-05
   Pulay + GGA                   :  0.000000E+00  0.000000E+00  0.000000E+00
   ----------------------------------------------------------------
   Total forces(   1)            : -0.325516E-06 -0.385398E-06  0.295614E-06
  atom #    2
   Hellmann-Feynman              : -0.129358E-06 -0.156498E-06 -0.865376E-08
   Ionic forces                  :  0.000000E+00  0.000000E+00  0.000000E+00
   Multipole                     :  0.681337E-10  0.832236E-10  0.137252E-11
   Hartree pot. SCF incomplete   :  0.377352E-07  0.453392E-07  0.629928E-08
   Pulay + GGA                   :  0.000000E+00  0.000000E+00  0.000000E+00
   ----------------------------------------------------------------
   Total forces(   2)            : -0.915549E-07 -0.111076E-06 -0.235311E-08


  Self-consistency convergence accuracy:
  | Change of charge density      :  0.1441E-07
  | Change of sum of eigenvalues  : -0.2662E-04 eV
  | Change of total energy        : -0.1435E-08 eV
  | Change of forces              :  0.1477E-05 eV/A


------------------------------------------------------------
  End self-consistency iteration #     8       :  max(cpu_time)    wall_clock(cpu1)
  | Time for this iteration                     :        5.245 s           5.245 s
  | Charge density & force component update     :        1.558 s           1.558 s
  | Density mixing                              :        0.001 s           0.001 s
  | Hartree multipole update                    :        0.002 s           0.002 s
  | Hartree multipole summation                 :        1.457 s           1.457 s
  | Hartree pot. SCF incomplete forces          :        1.005 s           1.006 s
  | Integration                                 :        1.020 s           1.019 s
  | Solution of K.-S. eqns.                     :        0.200 s           0.201 s
  | Total energy evaluation                     :        0.001 s           0.001 s

  Partial memory accounting:
  | Current value for overall tracked memory usage:
  |   Minimum:       12.462 MB (on task  0)
  |   Maximum:       12.598 MB (on task  1)
  |   Average:       12.496 MB
  | Peak value for overall tracked memory usage:
  |   Minimum:       61.275 MB (on task 12 after allocating d_wave)
  |   Maximum:       64.095 MB (on task  9 after allocating d_wave)
  |   Average:       62.571 MB
  | Largest tracked array allocation so far:
  |   Minimum:       17.212 MB (density_matrix_con on task 13)
  |   Maximum:       18.306 MB (density_matrix_con on task  3)
  |   Average:       17.431 MB
  Note:  These values currently only include a subset of arrays which are explicitly tracked.
  The "true" memory usage will be greater.
------------------------------------------------------------

------------------------------------------------------------
          Begin self-consistency iteration #    9

  Date     :  20220214, Time     :  214945.257
------------------------------------------------------------
  Pulay mixing of updated and previous charge densities.
  Renormalizing the density to the exact electron count on the 3D integration grid.
  | Formal number of electrons (from input files) :      72.0000000000
  | Integrated number of electrons on 3D grid     :      71.9999999948
  | Charge integration error                      :      -0.0000000052
  | Normalization factor for density and gradient :       1.0000000001

  Evaluating partitioned Hartree potential by multipole expansion.
  | Original multipole sum: apparent total charge =   0.207359E-12
  | Sum of charges compensated after spline to logarithmic grids =   0.318392E-06
  | Analytical far-field extrapolation by fixed multipoles:
  | Hartree multipole sum: apparent total charge =   0.206719E-12
  Summing up the Hartree potential.
  Time summed over all CPUs for potential: real work       23.175 s, elapsed       23.176 s
  | RMS charge density error from multipole expansion :   0.801192E-02
  | Average real-space part of the electrostatic potential :      0.54099026 eV

  Integrating Hamiltonian matrix: batch-based integration.
  Time summed over all CPUs for integration: real work       15.441 s, elapsed       16.173 s

  Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the (modified) LAPACK eigensolver.
  Starting LAPACK eigensolver
  Finished Cholesky decomposition
  | Time :     0.001 s
  Finished transformation to standard eigenproblem
  | Time :     0.000 s
  Finished solving standard eigenproblem
  | Time :     0.001 s
  Finished back-transformation of eigenvectors
  | Time :     0.000 s

  Obtaining occupation numbers and chemical potential using ELSI.
  | Chemical potential (Fermi level):    -7.01131139 eV
  What follows are estimated values for band gap, HOMO, LUMO, etc.
  | They are estimated on a discrete k-point grid and not necessarily exact.
  | For converged numbers, create a DOS and/or band structure plot on a denser k-grid.

  Highest occupied state (VBM) at     -8.61395736 eV (relative to internal zero)
  | Occupation number:      2.00000000
  | K-point:       1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)

  Lowest unoccupied state (CBM) at    -6.59075063 eV (relative to internal zero)
  | Occupation number:      0.00000000
  | K-point:     620 at    0.500000    0.000000    0.500000 (in units of recip. lattice)

  ESTIMATED overall HOMO-LUMO gap:      2.02320673 eV between HOMO at k-point 1 and LUMO at k-point 620
  | This appears to be an indirect band gap.
  | Smallest direct gap :      2.11179136 eV for k_point 667 at    0.500000    0.500000    0.000000 (in units of recip. lattice)
  The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid,
  this system is most likely an insulator or a semiconductor.

  Total energy components:
  | Sum of eigenvalues            :       -5397.77146158 Ha     -146880.83468416 eV
  | XC energy correction          :        -221.02168638 Ha       -6014.30609079 eV
  | XC potential correction       :         290.42828204 Ha        7902.95565235 eV
  | Free-atom electrostatic energy:       -3341.41706852 Ha      -90924.58462627 eV
  | Hartree energy correction     :          -0.36074606 Ha          -9.81639968 eV
  | Entropy correction            :          -0.00000000 Ha          -0.00000000 eV
  | ---------------------------
  | Total energy                  :       -8670.14268049 Ha     -235926.58614855 eV
  | Total energy, T -> 0          :       -8670.14268049 Ha     -235926.58614855 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :       -8670.14268049 Ha     -235926.58614855 eV

  Derived energy quantities:
  | Kinetic energy                :        9141.03718342 Ha      248740.27752681 eV
  | Electrostatic energy          :      -17590.15817753 Ha     -478652.55758457 eV
  | Energy correction for multipole
  | error in Hartree potential    :           0.00186915 Ha           0.05086208 eV
  | Sum of eigenvalues per atom                           :      -73440.41734208 eV
  | Total energy (T->0) per atom                          :     -117963.29307427 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy per atom                       :     -117963.29307427 eV
  Evaluating new KS density using the density matrix
  Evaluating density matrix
  Time summed over all CPUs for getting density from density matrix: real work       23.057 s, elapsed       23.943 s
  
  Evaluating density-matrix-based force terms: batch-based integration
  Evaluating density matrix
  Evaluating density matrix
  Integration grid: deviation in total charge (<rho> - N_e) =   4.732215E-12

  atomic forces [eV/Ang]:
  -----------------------
  atom #    1
   Hellmann-Feynman              : -0.102860E-05 -0.139240E-05  0.370547E-05
   Ionic forces                  :  0.000000E+00  0.000000E+00  0.000000E+00
   Multipole                     : -0.106248E-09 -0.123611E-09 -0.346985E-09
   Hartree pot. SCF incomplete   :  0.225943E-06  0.417907E-06 -0.329850E-05
   Pulay + GGA                   :  0.293704E-06  0.121223E-06  0.165447E-05
   ----------------------------------------------------------------
   Total forces(   1)            : -0.509060E-06 -0.853392E-06  0.206110E-05
  atom #    2
   Hellmann-Feynman              : -0.348745E-06 -0.420915E-06 -0.376973E-07
   Ionic forces                  :  0.000000E+00  0.000000E+00  0.000000E+00
   Multipole                     :  0.199191E-09  0.240920E-09  0.781827E-12
   Hartree pot. SCF incomplete   :  0.105776E-06  0.126574E-06  0.344248E-07
   Pulay + GGA                   :  0.178072E-06  0.226954E-06  0.316795E-07
   ----------------------------------------------------------------
   Total forces(   2)            : -0.646978E-07 -0.671458E-07  0.284077E-07


  Analytical stress tensor components [eV]         xx                  yy                  zz                  xy                  xz                  yz
  -----------------------------------------------------------------------------------------------------------------------------------------------------------
    Nuclear Hellmann-Feynman      :    -0.6685126343E+02   -0.6684917490E+02   -0.6684917490E+02   -0.5950327162E-11    0.9970683938E-11    0.4819145519E-11
    Multipole Hellmann-Feynman    :    -0.5429681971E+02   -0.5429711027E+02   -0.5429711027E+02   -0.5955134289E-10    0.3402933879E-10    0.2474861003E-10
    On-site Multipole corrections :    -0.1591399935E+01   -0.1591399936E+01   -0.1591399934E+01    0.2273778547E-09    0.1484916602E-09    0.9164719652E-10
    Strain deriv. of the orbitals :     0.1227395034E+03    0.1227374768E+03    0.1227374768E+03   -0.1207606493E-08    0.7961560175E-08   -0.1027768205E-08
  -----------------------------------------------------------------------------------------------------------------------------------------------------------
  Sum of all contributions        :     0.2037060325E-04   -0.2083044234E-03   -0.2083144530E-03   -0.1045730308E-08    0.8154051858E-08   -0.9065532526E-09

  +-------------------------------------------------------------------+
  |              Analytical stress tensor - Symmetrized               |
  |                  Cartesian components [eV/A**3]                   |
  +-------------------------------------------------------------------+
  |                x                y                z                |
  |                                                                   |
  |  x         0.00000032      -0.00000000       0.00000000           |
  |  y        -0.00000000      -0.00000329      -0.00000000           |
  |  z         0.00000000      -0.00000000      -0.00000329           |
  |                                                                   |
  |  Pressure:       0.00000209   [eV/A**3]                           |
  |                                                                   |
  +-------------------------------------------------------------------+

 * Warning: Stress tensor is anisotropic. Be aware that pressure is an isotropic quantity.


  Self-consistency convergence accuracy:
  | Change of charge density      :  0.1116E-07
  | Change of sum of eigenvalues  :  0.2017E-04 eV
  | Change of total energy        : -0.1485E-09 eV
  | Change of forces              :  0.1457E-05 eV/A

  Writing Kohn-Sham eigenvalues.
  K-point:       1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)

  State    Occupation    Eigenvalue [Ha]    Eigenvalue [eV]
      1       2.00000       -1428.060994       -38859.51679
      2       2.00000        -218.069789        -5933.98088
      3       2.00000        -195.456223        -5318.63444
      4       2.00000        -195.456223        -5318.63444
      5       2.00000        -195.456223        -5318.63444
      6       2.00000         -88.510380        -2408.48997
      7       2.00000         -45.745163        -1244.78922
      8       2.00000         -38.565284        -1049.41478
      9       2.00000         -38.565284        -1049.41478
     10       2.00000         -38.565284        -1049.41478
     11       2.00000         -28.155990         -766.16348
     12       2.00000         -28.155990         -766.16348
     13       2.00000         -28.155990         -766.16348
     14       2.00000         -28.155873         -766.16028
     15       2.00000         -28.155873         -766.16028
     16       2.00000          -8.967036         -244.00546
     17       2.00000          -7.768362         -211.38789
     18       2.00000          -6.657378         -181.15647
     19       2.00000          -6.657378         -181.15647
     20       2.00000          -6.657378         -181.15647
     21       2.00000          -5.747767         -156.40471
     22       2.00000          -5.747767         -156.40471
     23       2.00000          -5.747767         -156.40471
     24       2.00000          -3.309754          -90.06300
     25       2.00000          -3.309754          -90.06300
     26       2.00000          -3.309754          -90.06300
     27       2.00000          -3.309422          -90.05395
     28       2.00000          -3.309422          -90.05395
     29       2.00000          -1.264726          -34.41494
     30       2.00000          -0.715144          -19.46006
     31       2.00000          -0.715144          -19.46006
     32       2.00000          -0.715144          -19.46006
     33       2.00000          -0.695993          -18.93893
     34       2.00000          -0.316557           -8.61396
     35       2.00000          -0.316557           -8.61396
     36       2.00000          -0.316557           -8.61396
     37       0.00000          -0.182631           -4.96964
     38       0.00000          -0.173803           -4.72943
     39       0.00000          -0.173803           -4.72943
     40       0.00000          -0.173803           -4.72943
     41       0.00000          -0.137604           -3.74439
     42       0.00000          -0.137604           -3.74439
     43       0.00000          -0.030129           -0.81984
     44       0.00000           0.054653            1.48718
     45       0.00000           0.054653            1.48718

  What follows are estimated values for band gap, HOMO, LUMO, etc.
  | They are estimated on a discrete k-point grid and not necessarily exact.
  | For converged numbers, create a DOS and/or band structure plot on a denser k-grid.

  Highest occupied state (VBM) at     -8.61395736 eV (relative to internal zero)
  | Occupation number:      2.00000000
  | K-point:       1 at    0.000000    0.000000    0.000000 (in units of recip. lattice)

  Lowest unoccupied state (CBM) at    -6.59075063 eV (relative to internal zero)
  | Occupation number:      0.00000000
  | K-point:     620 at    0.500000    0.000000    0.500000 (in units of recip. lattice)

  ESTIMATED overall HOMO-LUMO gap:      2.02320673 eV between HOMO at k-point 1 and LUMO at k-point 620
  | This appears to be an indirect band gap.
  | Smallest direct gap :      2.11179136 eV for k_point 667 at    0.500000    0.500000    0.000000 (in units of recip. lattice)
  The gap value is above 0.2 eV. Unless you are using a very sparse k-point grid,
  this system is most likely an insulator or a semiconductor.
  | Chemical Potential                          :    -7.01131139 eV

  Self-consistency cycle converged.


------------------------------------------------------------
  End self-consistency iteration #     9       :  max(cpu_time)    wall_clock(cpu1)
  | Time for this iteration                     :       52.930 s          52.930 s
  | Charge density & force component update     :       49.259 s          49.259 s
  | Density mixing                              :        0.001 s           0.001 s
  | Hartree multipole update                    :        0.001 s           0.002 s
  | Hartree multipole summation                 :        1.456 s           1.456 s
  | Hartree pot. SCF incomplete forces          :        0.992 s           0.992 s
  | Integration                                 :        1.019 s           1.018 s
  | Solution of K.-S. eqns.                     :        0.200 s           0.201 s
  | Total energy evaluation                     :        0.001 s           0.001 s

  Partial memory accounting:
  | Current value for overall tracked memory usage:
  |   Minimum:       12.462 MB (on task  0)
  |   Maximum:       12.598 MB (on task  1)
  |   Average:       12.496 MB
  | Peak value for overall tracked memory usage:
  |   Minimum:       61.897 MB (on task 14 after allocating d_wave)
  |   Maximum:       64.467 MB (on task  3 after allocating d_wave)
  |   Average:       62.809 MB
  | Largest tracked array allocation so far:
  |   Minimum:       17.212 MB (density_matrix_con on task 13)
  |   Maximum:       18.306 MB (density_matrix_con on task  3)
  |   Average:       17.431 MB
  Note:  These values currently only include a subset of arrays which are explicitly tracked.
  The "true" memory usage will be greater.
------------------------------------------------------------

  Energy and forces in a compact form:
  | Total energy uncorrected      :         -0.235926586148547E+06 eV
  | Total energy corrected        :         -0.235926586148547E+06 eV  <-- do not rely on this value for anything but (periodic) metals
  | Electronic free energy        :         -0.235926586148547E+06 eV
  Total atomic forces (unitary forces cleaned) [eV/Ang]:
  |    1         -0.222181204531023E-06         -0.393122946250432E-06          0.101634513220197E-05
  |    2          0.222181204531022E-06          0.393122946250431E-06         -0.101634513220197E-05

  ------------------------------------ 
  Start decomposition of the XC Energy 
  ------------------------------------ 
  X and C from original XC functional choice 
  Hartree-Fock Energy :          0.000000000 Ha              0.000000000 eV
  X Energy            :       -216.844418332 Ha          -5900.636843915 eV
  C Energy            :         -4.177268043 Ha           -113.669246875 eV
  Total XC Energy     :       -221.021686375 Ha          -6014.306090790 eV
  ------------------------------------ 
  LDA X and C from self-consistent density 
  X Energy LDA        :       -210.631857282 Ha          -5731.584456451 eV
  C Energy LDA        :         -6.661774858 Ha           -181.276117122 eV
  ------------------------------------ 
  End decomposition of the XC Energy 
  ------------------------------------ 

------------------------------------------------------------
  Relaxation / MD: End force evaluation.       :  max(cpu_time)    wall_clock(cpu1)
  | Time for this force evaluation              :       83.254 s          83.268 s

------------------------------------------------------------
  Geometry optimization: Attempting to predict improved coordinates.

  +-------------------------------------------------------------------+
  | Generalized derivatives on lattice vectors [eV/A]                 |
  +-------------------------------------------------------------------+
  |lattice_vector      -0.00000322      -0.00003293      -0.00003294  |
  |lattice_vector       0.00000322       0.00003293      -0.00003293  |
  |lattice_vector       0.00000322      -0.00003293       0.00003294  |
  +-------------------------------------------------------------------+
  | Forces on lattice vectors cleaned from atomic contributions [eV/A]|
  +-------------------------------------------------------------------+
  |lattice_vector       0.00000322       0.00003293       0.00003294  |
  |lattice_vector      -0.00000322      -0.00003293       0.00003293  |
  |lattice_vector      -0.00000322       0.00003293      -0.00003294  |
  +-------------------------------------------------------------------+
  Symmetrized total atomic cartesian forces [eV/Ang]:
  |   1     0.0000000000E+00     0.0000000000E+00     0.0000000000E+00
  |   2     0.0000000000E+00     0.0000000000E+00     0.0000000000E+00
  +-------------------------------------------------------------------+
  | Symmetrized forces on lattice vectors cleaned from symmetrized
  | atomic contributions [eV/A]|
  +-------------------------------------------------------------------+
  |lattice_vector       0.00000000       0.00002088       0.00002088  |
  |lattice_vector       0.00002088       0.00000000       0.00002088  |
  |lattice_vector       0.00002088       0.00002088       0.00000000  |
  +-------------------------------------------------------------------+
  Net remaining forces (excluding translations, rotations) in present geometry:
  || Forces on atoms   || =   0.000000E+00 eV/A.
  || Forces on lattice || =   0.208831E-04 eV/A^3.
  Maximum force component is  0.208831E-04 eV/A.
  Present geometry is converged.

  | lattice  1          0.632487774822759E+01
  Symmetry-reduced forces:
  | lattice  1          0.626491592273569E-04
------------------------------------------------------------
  Final atomic structure:
                         x [A]             y [A]             z [A]
  lattice_vector         0.00000000        3.16243887        3.16243887
  lattice_vector         3.16243887        0.00000000        3.16243887
  lattice_vector         3.16243887        3.16243887        0.00000000

            atom         0.00000000        0.00000000        0.00000000  Ba
            atom         3.16243887        3.16243887        3.16243887  S

  Fractional coordinates:
                         L1                L2                L3
       atom_frac         0.00000000        0.00000000        0.00000000  Ba
       atom_frac         0.50000000        0.50000000        0.50000000  S
------------------------------------------------------------

------------------------------------------------------------------------------
  Final output of selected total energy values:

  The following output summarizes some interesting total energy values
  at the end of a run (AFTER all relaxation, molecular dynamics, etc.).

  | Total energy of the DFT / Hartree-Fock s.c.f. calculation      :        -235926.586148547 eV
  | Final zero-broadening corrected energy (caution - metals only) :        -235926.586148547 eV
  | For reference only, the value of 1 Hartree used in FHI-aims is :             27.211384500 eV
  | For reference only, the overall average (free atom contribution
  | + realspace contribution) of the electrostatic potential after
  | s.c.f. convergence is                                          :            -16.147014321 eV

  Before relying on these values, please be sure to understand exactly which
  total energy value is referred to by a given number. Different objects may
  all carry the same name 'total energy'. Definitions:

  Total energy of the DFT / Hartree-Fock s.c.f. calculation:
  | Note that this energy does not include ANY quantities calculated after the
  | s.c.f. cycle, in particular not ANY RPA, MP2, etc. many-body perturbation terms.

  Final zero-broadening corrected energy:
  | For metallic systems only, a broadening of the occupation numbers at the Fermi
  | level can be extrapolated back to zero broadening by an electron-gas inspired
  | formula. For all systems that are not real metals, this value can be
  | meaningless and should be avoided.

------------------------------------------------------------------------------
  Methods described in the following list of references were used in this FHI-aims run.
  If you publish the results, please make sure to cite these reference if they apply.
  FHI-aims is an academic code, and for our developers (often, Ph.D. students
  and postdocs), scientific credit in the community is essential.
  Thank you for helping us!

  For any use of FHI-aims, please cite:

    Volker Blum, Ralf Gehrke, Felix Hanke, Paula Havu, Ville Havu,
    Xinguo Ren, Karsten Reuter, and Matthias Scheffler
    'Ab initio molecular simulations with numeric atom-centered orbitals'
    Computer Physics Communications 180, 2175-2196 (2009)
    http://dx.doi.org/10.1016/j.cpc.2009.06.022


  For the analytical stress tensor used in your run, please cite:

    Franz Knuth, Christian Carbogno, Viktor Atalla, Volker Blum, Matthias Scheffler
    'All-electron formalism for total energy strain derivatives and
    stress tensor components for numeric atom-centered orbitals'
    Computer Physics Communications 190, 33-50 (2015).
    http://dx.doi.org/10.1016/j.cpc.2015.01.003


  For the parametric geometry constraints, please cite:

    Maja-Olivia Lenz, Thomas A. R. Purcell, David Hicks,
    Stefano Curtarolo, Matthias Scheffler, Christian Carbogno
    'Parametrically constrained geometry relaxations for high-throughput materials science'
    npj Computational Materials 5, 123 (2019).
    http://dx.doi.org/10.1038/s41524-019-0254-4


  The provided symmetry information was generated with SPGlib:

    Atsushi Togo, Yusuke Seto, Dimitar Pashov
    SPGlib 1.7.3 obtained from http://spglib.sourceforge.net
    Copyright (C) 2008 Atsushi Togo


  The ELSI infrastructure was used in your run to solve the Kohn-Sham electronic structure.
  Please check out http://elsi-interchange.org to learn more.
  If scalability is important for your project, please acknowledge ELSI by citing:

    V. W-z. Yu, F. Corsetti, A. Garcia, W. P. Huhn, M. Jacquelin, W. Jia,
    B. Lange, L. Lin, J. Lu, W. Mi, A. Seifitokaldani, A. Vazquez-Mayagoitia,
    C. Yang, H. Yang, and V. Blum
    'ELSI: A unified software interface for Kohn-Sham electronic structure solvers'
    Computer Physics Communications 222, 267-285 (2018).
    http://dx.doi.org/10.1016/j.cpc.2017.09.007


  For the real-space grid partitioning and parallelization used in this calculation, please cite:

    Ville Havu, Volker Blum, Paula Havu, and Matthias Scheffler,
    'Efficient O(N) integration for all-electron electronic structure calculation'
    'using numerically tabulated basis functions'
    Journal of Computational Physics 228, 8367-8379 (2009).
    http://dx.doi.org/10.1016/j.jcp.2009.08.008

  Of course, there are many other important community references, e.g., those cited in the
  above references. Our list is limited to references that describe implementations in the
  FHI-aims code. The reason is purely practical (length of this list) - please credit others as well.

------------------------------------------------------------
          Leaving FHI-aims.
          Date     :  20220214, Time     :  215038.196

          Computational steps:
          | Number of self-consistency cycles          :           37
          | Number of SCF (re)initializations          :            3
          | Number of relaxation steps                 :            2

          Detailed time accounting                     :  max(cpu_time)    wall_clock(cpu1)
          | Total time                                  :      283.437 s         283.437 s
          | Preparation time                            :        0.529 s           0.529 s
          | Boundary condition initalization            :        0.335 s           0.325 s
          | Grid partitioning                           :        0.173 s           0.173 s
          | Preloading free-atom quantities on grid     :        0.580 s           0.580 s
          | Free-atom superposition energy              :        0.061 s           0.062 s
          | Total time for integrations                 :       40.689 s          40.687 s
          | Total time for solution of K.-S. equations  :        7.623 s           7.624 s
          | Total time for EV reorthonormalization      :        0.123 s           0.119 s
          | Total time for density & force components   :      206.106 s         206.105 s
          | Total time for mixing & preconditioning     :        2.466 s           2.469 s
          | Total time for Hartree multipole update     :        0.055 s           0.054 s
          | Total time for Hartree multipole sum        :       18.420 s          18.422 s
          | Total time for total energy evaluation      :        0.038 s           0.037 s
          | Total time NSC force correction             :        6.058 s           6.058 s
          | Total time for scaled ZORA corrections      :        0.000 s           0.000 s

          Partial memory accounting:
          | Residual value for overall tracked memory usage across tasks:     0.000000 MB (should be 0.000000 MB)
          | Peak values for overall tracked memory usage:
          |   Minimum:       61.897 MB (on task 14 after allocating d_wave)
          |   Maximum:       64.467 MB (on task  3 after allocating d_wave)
          |   Average:       62.809 MB
          | Largest tracked array allocation:
          |   Minimum:       17.212 MB (density_matrix_con on task 13)
          |   Maximum:       18.306 MB (density_matrix_con on task  3)
          |   Average:       17.431 MB
          Note:  These values currently only include a subset of arrays which are explicitly tracked.
          The "true" memory usage will be greater.

          Have a nice day.
------------------------------------------------------------
